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Molbank
Volume 2025
Issue 4
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Molbank, Volume 2025, Issue 4 (December 2025) – 26 articles

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8 pages, 1182 KB  
Short Note
Trichloro[2,5-bis[N-(4-isopropylphenyl)-P,P-diisopropylphosphorimidoyl-κN]pyrrole-κN]zirconium(IV)·Benzene
by Thamara V. Salazar-Barrientos, Christopher P. Forfar and Paul G. Hayes
Molbank 2025, 2025(4), M2090; https://doi.org/10.3390/M2090 - 14 Nov 2025
Viewed by 117
Abstract
A new zirconium trichloride complex, supported by a monoanionic, pyrrole-based bisphosphinimine NNN-pincer ligand, [LZrCl3] (L = 2,5-[iPr2P=N(4-iPrC6H4)]2NH(C6H2) (1), is reported. Comparison with [...] Read more.
A new zirconium trichloride complex, supported by a monoanionic, pyrrole-based bisphosphinimine NNN-pincer ligand, [LZrCl3] (L = 2,5-[iPr2P=N(4-iPrC6H4)]2NH(C6H2) (1), is reported. Comparison with a related iminopincer complex reveals significant differences in bond lengths and angles between the atoms around the metal centre, largely due to the more electron donating phosphinimine (R3P=NR (R = alkyl, aryl)) functionality. The P=N bonds in complex (1•benzene) are longer than in the proteo ligand HL (L = 2,5-[Ph2P=N(4-iPrC6H4)]2NH(C6H2)), which is consistent with phosphinimine coordination to a metal. This is the only reported zirconium complex with this specific ligand scaffold; no analogous complexes have been reported for other group 4 metals. This structure expands the library of Zr pincer complexes that bear tridentate ligand frameworks and sets the stage for the preparation of related complexes. Full article
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6 pages, 996 KB  
Short Note
N,N′-Di(p-tolyl)-1,4-benzoquinonediimine (N,N′-Di-p-tolylcyclohexa-2,5-diene-1,4-diimine)
by R. Alan Aitken, Rebecca Bascombe and Alexandra M. Z. Slawin
Molbank 2025, 2025(4), M2089; https://doi.org/10.3390/M2089 - 13 Nov 2025
Viewed by 97
Abstract
The title compound has been fully characterised using 1H and 13C NMR spectroscopy, which reveals (E) to (Z) isomerisation upon dissolution. In the solid state, X-ray diffraction shows exclusively the (E)-isomer with two geometrically near-identical [...] Read more.
The title compound has been fully characterised using 1H and 13C NMR spectroscopy, which reveals (E) to (Z) isomerisation upon dissolution. In the solid state, X-ray diffraction shows exclusively the (E)-isomer with two geometrically near-identical independent molecules each with the outer rings tilted with respect to the central ring. Full article
(This article belongs to the Section Structure Determination)
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5 pages, 615 KB  
Short Note
(1R,2R,6S)-3-Methyl-6-(3-(4-phenylpiperidin-1-yl)prop-1-en-2-yl)cyclohex-3-ene-1,2-diol
by Alexandra V. Podturkina, Nikolai S. Li-Zhulanov, Tatyana V. Rybalova, Konstantin P. Volcho and Nariman F. Salakhutdinov
Molbank 2025, 2025(4), M2088; https://doi.org/10.3390/M2088 - 12 Nov 2025
Viewed by 108
Abstract
Parkinson’s disease (PD) is a progressive neurodegenerative disorder whose primary manifestation is motor dysfunction. Previous research showed that (1R,2R,6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-3-ene-1,2-diol (Prottremine) exhibits potent antiparkinsonian activity in animal models of PD, with an efficacy comparable to levodopa. Herein, we [...] Read more.
Parkinson’s disease (PD) is a progressive neurodegenerative disorder whose primary manifestation is motor dysfunction. Previous research showed that (1R,2R,6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-3-ene-1,2-diol (Prottremine) exhibits potent antiparkinsonian activity in animal models of PD, with an efficacy comparable to levodopa. Herein, we report the synthesis of a new Prottremine derivative, (1R,2R,6S)-3-methyl-6-(3-(4-phenylpiperidin-1-yl)prop-1-en-2-yl)cyclohex-3-ene-1,2-diol. The compound was fully characterized and its structure was confirmed through single-crystal X-ray diffraction analysis. Full article
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6 pages, 329 KB  
Short Note
(E)-4-(4-((8-Bromooctyl)oxy)styryl)-N,N-diphenylaniline
by Yi-Qiong Sun, Ya-Na Wang, Kai-Wei Zhu, Ruirui Li, Maxwell Ampomah-Wireko, Cedric Dzidzor Kodjo Amengor, En Zhang and Yi-Hong Zhao
Molbank 2025, 2025(4), M2087; https://doi.org/10.3390/M2087 - 10 Nov 2025
Viewed by 164
Abstract
Triphenylamine and phenol derivatives are two types of antimicrobial molecules with broad application prospects. Through functional modification, these compounds integrate fluorescence imaging and photodynamic antibacterial therapy, thereby achieving theranostic capabilities. They exert broad-spectrum and highly efficient antimicrobial activity via a membrane-disrupting mechanism, which [...] Read more.
Triphenylamine and phenol derivatives are two types of antimicrobial molecules with broad application prospects. Through functional modification, these compounds integrate fluorescence imaging and photodynamic antibacterial therapy, thereby achieving theranostic capabilities. They exert broad-spectrum and highly efficient antimicrobial activity via a membrane-disrupting mechanism, which consequently reduces the propensity for inducing drug resistance. In this work, triphenylamine-phenol derivatives (TPO) were designed and synthesized through three consecutive reactions: Wittig reaction, Heck reaction, and substitution reaction. Double bonds, hydroxyl groups, and brominated alkyl chains were gradually introduced to finally obtain the target product (E)-4-(4-((8-bromooctyl)oxy)styryl)-N,N-diphenylaniline (5). This study provides new insights into the development of novel and highly efficient antibacterial agents. Full article
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7 pages, 1111 KB  
Short Note
Bromo(5-cyclohexyl-1-methyl-1H-1,2,4-triazol-4-ium-3-yl)bis(triphenylphosphane)palladium Tetrafluoroborate
by Andrey Y. Chernenko, Igor V. Lavrentev, Maxim A. Shevchenko, Mikhail E. Minyaev, Konstantin E. Shepelenko and Victor M. Chernyshev
Molbank 2025, 2025(4), M2086; https://doi.org/10.3390/M2086 - 10 Nov 2025
Viewed by 189
Abstract
Transition metal complexes bearing protic N-heterocyclic carbene (pNHC) ligands are promising precatalysts for organic reactions due to their capacity for unique hydrogen-bonding interactions. Herein, we report the synthesis and structural characterization of the first Pd(II) complex featuring a pNHC derived from 1,2,4-triazole—a heterocyclic [...] Read more.
Transition metal complexes bearing protic N-heterocyclic carbene (pNHC) ligands are promising precatalysts for organic reactions due to their capacity for unique hydrogen-bonding interactions. Herein, we report the synthesis and structural characterization of the first Pd(II) complex featuring a pNHC derived from 1,2,4-triazole—a heterocyclic system previously unexplored for the preparation of metal/pNHC complexes. The complex was synthesized via oxidative addition of 3-bromo-5-cyclohexyl-1-methyl-1H-1,2,4-triazole to Pd(PPh3)4 in the presence of NH4BF4. Its molecular structure was characterized by NMR spectroscopy and X-ray diffraction analysis. Full article
(This article belongs to the Section Organic Synthesis and Biosynthesis)
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7 pages, 603 KB  
Communication
Synthesis of a Stable Long-Wavelength Fluorescent BODIPY FL-NAADP Conjugate
by Zhong Guan and James T. Slama
Molbank 2025, 2025(4), M2085; https://doi.org/10.3390/M2085 - 5 Nov 2025
Viewed by 211
Abstract
Nicotinic acid adenine dinucleotide phosphate (NAADP) is a second messenger that stimulates intracellular Ca2+ release in both mammalian cells and echinoderm egg homogenates. A NAADP linked covalently to a stable long-wavelength fluorescent dye would be a useful probe with which to characterize [...] Read more.
Nicotinic acid adenine dinucleotide phosphate (NAADP) is a second messenger that stimulates intracellular Ca2+ release in both mammalian cells and echinoderm egg homogenates. A NAADP linked covalently to a stable long-wavelength fluorescent dye would be a useful probe with which to characterize NAADP–receptor interactions in solution and potentially to determine intracellular-binding localization. We report the synthesis of a BODIPY-NAADP covalent conjugate made through linking the carboxyl group of BODIPY FL to the primary amino group of 5-(3-aminopropyl)-NAADP through amide bond formation. The starting pyridine dinucleotide analog, 5-(3-aminopropyl)-NAADP was available through enzyme-catalyzed base exchange between NADP and a substituted nicotinic acid analog. The resulting 5-BODIPY-NAADP conjugate was purified to homogeneity using ion-exchange chromatography, was produced in milligram quantities, and its spectroscopic properties were characterized. Full article
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8 pages, 874 KB  
Communication
Straightforward Synthesis of Thiophene Bioisosteres of the Pyrrolo[3,2-c]quinoline Framework from Martinelline Alkaloids
by Tamer S. Saleh and Abdullah S. Al-Bogami
Molbank 2025, 2025(4), M2084; https://doi.org/10.3390/M2084 - 4 Nov 2025
Viewed by 272
Abstract
We report the first green and diastereoselective synthesis of novel thiophene bioisosteres designed to mimic the privileged pyrrolo[3,2-c]quinoline core of martinelline alkaloids. The key step features an intramolecular 1,3-dipolar cycloaddition of in situ generated non-stabilized azomethine ylides from sarcosine, which proceeds with excellent [...] Read more.
We report the first green and diastereoselective synthesis of novel thiophene bioisosteres designed to mimic the privileged pyrrolo[3,2-c]quinoline core of martinelline alkaloids. The key step features an intramolecular 1,3-dipolar cycloaddition of in situ generated non-stabilized azomethine ylides from sarcosine, which proceeds with excellent yield and diastereoselectivity. This sustainable protocol, leveraging ultrasonic irradiation, recyclable hydrotalcite catalysts, and the green solvent cyclopentyl methyl ether (CPME), efficiently constructs the complex tricyclic framework. The structure and stereochemistry of the novel bioisostere were unambiguously confirmed by X-ray crystallography. This method offers a valuable, eco-friendly approach for diversifying natural product-inspired libraries in medicinal chemistry. Full article
(This article belongs to the Section Organic Synthesis and Biosynthesis)
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8 pages, 1453 KB  
Short Note
8,8′-Dichloro-2,2,2′,2′-tetraethyl-4,4′-bibenzo[1,3,6,2]dioxazastannocinylidene
by Irina N. Meshcheryakova, Ilya A. Yakushev, Anton V. Cherkasov, Maxim V. Arsenyev, Anastasiya V. Klimashevskaya, Dmitriy S. Kolevatov and Alexandr V. Piskunov
Molbank 2025, 2025(4), M2083; https://doi.org/10.3390/M2083 - 4 Nov 2025
Viewed by 194
Abstract
Upon the reaction of glyoxal-bis(2-hydroxy-5-chlorophenyl)imine LH2 with diethyltin dichloride in the presence of a base (Et3N) in DMSO, the 1D-coordination polymer 1 was obtained, in which formally the L’(SnEt2)2 fragment acts as a monomeric unit. It was [...] Read more.
Upon the reaction of glyoxal-bis(2-hydroxy-5-chlorophenyl)imine LH2 with diethyltin dichloride in the presence of a base (Et3N) in DMSO, the 1D-coordination polymer 1 was obtained, in which formally the L’(SnEt2)2 fragment acts as a monomeric unit. It was found that during the reaction, the initial ligand L undergoes transformation in the tin atom’s coordination sphere. This transformation results in the formation of a new ditopic 1,4-bis((5-chloro-2-oxidophenyl)imino)but-2-ene-2,3-bis(olate) ligand L’. The structure of the resulting complex 1 was examined by single-crystal X-ray diffraction analysis, elemental analysis, IR, and UV spectroscopy. Full article
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5 pages, 734 KB  
Short Note
2-Methyl-4,5,6,7,8,9-hexahydrocycloocta[d][1,2,3]selenadiazol]-2-ium Iodide
by Dieter Schollmeyer and Heiner Detert
Molbank 2025, 2025(4), M2082; https://doi.org/10.3390/M2082 - 3 Nov 2025
Viewed by 217
Abstract
The synthesis of the first 2-alkyl-1,2,3-selenadiazol-2-ium salt is reported. Extensive spectroscopic characterization including Se-NMR was performed and the results are compared with those of the known 3-ium isomer. The yellow compound crystallizes in blocks as well as in columns. The crystal structures of [...] Read more.
The synthesis of the first 2-alkyl-1,2,3-selenadiazol-2-ium salt is reported. Extensive spectroscopic characterization including Se-NMR was performed and the results are compared with those of the known 3-ium isomer. The yellow compound crystallizes in blocks as well as in columns. The crystal structures of both types are solved by X-ray diffraction and give final proof of the molecular structure. Full article
(This article belongs to the Section Structure Determination)
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6 pages, 393 KB  
Short Note
(Z)-6-((Dimethylamino)methylene)-2-methyl-2,3-dihydroimidazo[2,1-b]thiazol-5(6H)-one
by Lesya Saliyeva, Serhii Holota, Nataliia Slyvka and Mykhailo Vovk
Molbank 2025, 2025(4), M2081; https://doi.org/10.3390/M2081 - 1 Nov 2025
Viewed by 252
Abstract
Imidazothiazoles are important and attractive scaffolds for the design of potential biologically active small molecules. Dialkylenamines are convenient building blocks and are often used as intermediate reagents for the synthesis of various heterocyclic systems such as pyrimidine, pyridine, pyrazole, etc. In the present [...] Read more.
Imidazothiazoles are important and attractive scaffolds for the design of potential biologically active small molecules. Dialkylenamines are convenient building blocks and are often used as intermediate reagents for the synthesis of various heterocyclic systems such as pyrimidine, pyridine, pyrazole, etc. In the present paper, the simple and effective synthesis of (Z)-6-((dimethylamino)methylene)-2-methyl-2,3-dihydroimidazo[2,1-b]thiazol-5(6H)-one (2) is reported. The proposed method, based on the reflux of 2-methyl-2,3-dihydroimidazo[2,1-b]thiazol-5(6H)-one with N,N-dimethylformamide dimethyl acetal, leads to an 80% yield of title compound 2. The structure of the synthesized compound 2 was confirmed using 1H, 13C NMR, and LC-MS spectra. The applied protocol demonstrates practical advantages such as the absence of a solvent, a simple work-up, and the possibility of scale-up. Full article
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9 pages, 1271 KB  
Communication
Missing Crystal Structure and DFT Study of Calcium Complex Based on 4-(3-Hydroxy-2-methyl-4-oxopyridin-1(4H)-yl) Acetic Acid
by Roman V. Rumyantcev, Marina A. Katkova, Galina S. Zabrodina, Georgy K. Fukin and Sergey Yu. Ketkov
Molbank 2025, 2025(4), M2080; https://doi.org/10.3390/M2080 - 24 Oct 2025
Viewed by 267
Abstract
Recently, 3-hydroxy-4-pyridinones have been extensively studied as chelating bidentate agents of metal ions for various biomedical applications. This study reports the structural characterization and density functional theory (DFT) analysis of centrosymmetric calcium complex based on 4-(3-hydroxy-2-methyl-4-oxopyridin-1(4H)-yl) acetic acid (1). [...] Read more.
Recently, 3-hydroxy-4-pyridinones have been extensively studied as chelating bidentate agents of metal ions for various biomedical applications. This study reports the structural characterization and density functional theory (DFT) analysis of centrosymmetric calcium complex based on 4-(3-hydroxy-2-methyl-4-oxopyridin-1(4H)-yl) acetic acid (1). The structure of complex 1 was determined by X-ray crystallography. The 3-hydroxy-4-pyridinone ligand in the studied complex is bound to the calcium ion in the desired monodentate, non-bridging manner. The calcium ion has a coordination number of six and adopts a distorted octahedral geometry. Analyzed geometric characteristics corresponding to hydrogen bonds in the crystal. The theoretical study of intra- and intermolecular interactions utilized DFT with the PBE0-D3/def2-TZVP (Gaussian Inc., Wallingford, CT, USA) level of theory. The charge redistribution in the ligand was studied in comparison with the free acid molecule. Full article
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9 pages, 904 KB  
Communication
Revisiting the Coordination Chemistry of Molybdenum(V): Novel Complexes with Pyrazinoate and Picolinate Ligands
by Barbara Modec and Nina Podjed Rihtaršič
Molbank 2025, 2025(4), M2079; https://doi.org/10.3390/M2079 - 24 Oct 2025
Viewed by 252
Abstract
Reactions of (pyH)5[MoOCl4(H2O)]3Cl2 with picolinic and pyrazinoic acids yielded three new dinuclear molybdenum(V) complexes: (pyH)2[Mo2O4Cl2(pic)2]·CH3CN (1), (pyH)2[Mo2 [...] Read more.
Reactions of (pyH)5[MoOCl4(H2O)]3Cl2 with picolinic and pyrazinoic acids yielded three new dinuclear molybdenum(V) complexes: (pyH)2[Mo2O4Cl2(pic)2]·CH3CN (1), (pyH)2[Mo2O4Cl2(pic)2]·CH3CH2CN (2) and (pyH)2[Mo2O4Cl2(pyraz)2]·CH3CN (3) (pic− = picolinate, pyraz− = pyrazinoate and pyH+ = protonated pyridine). The compounds were characterized by single-crystal X-ray diffraction, infrared and 1H NMR spectroscopy, elemental analysis, and TG/DSC measurements. All display a robust {MoV2O4}2+ core with the heteroaromatic ligands bound in a N,O-bidentate chelating manner. Full article
(This article belongs to the Section Structure Determination)
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8 pages, 1323 KB  
Short Note
N-(2-Fluoro-2-propen-1-yl)-5-(trifluoromethyl)-2-pyridinecarboxamide
by Taylor Semeniuk and Jean-Denys Hamel
Molbank 2025, 2025(4), M2078; https://doi.org/10.3390/M2078 - 21 Oct 2025
Viewed by 328
Abstract
Herein, the synthesis and crystallization of the unreported compound N-(2-fluoro-2-propen-1-yl)-5-(trifluoromethyl)-2-pyridinecarboxamide is achieved via amide coupling with a (2-fluoroallyl)ammonium salt. The structural properties are analyzed via single-crystal X-ray crystallography. Hydrogen bonding interactions between the amide groups and pyridine nitrogen atoms create a unique [...] Read more.
Herein, the synthesis and crystallization of the unreported compound N-(2-fluoro-2-propen-1-yl)-5-(trifluoromethyl)-2-pyridinecarboxamide is achieved via amide coupling with a (2-fluoroallyl)ammonium salt. The structural properties are analyzed via single-crystal X-ray crystallography. Hydrogen bonding interactions between the amide groups and pyridine nitrogen atoms create a unique linear array of molecules in the crystal packing diagram. Furthermore, to validate the crystallographic data, the structural features of the compound are evaluated and compared to values reported in the literature. Full article
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7 pages, 1031 KB  
Short Note
2-Benzyl-6-carboxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-1-ium 2,2,2-trifluoroacetate
by Francesco Bavo, Christos Avgerinos, Elena Martino and Bente Frølund
Molbank 2025, 2025(4), M2077; https://doi.org/10.3390/M2077 - 20 Oct 2025
Viewed by 298
Abstract
Cyclic guanidines are valuable scaffolds for the design of compounds acting on GABAergic neurotransmission, owing to their ability to mimic the amino functionality of GABA as bioisosteres. With the aim to obtain a more potent and selective betaine/GABA transporter (BGT1) inhibitor, a basic [...] Read more.
Cyclic guanidines are valuable scaffolds for the design of compounds acting on GABAergic neurotransmission, owing to their ability to mimic the amino functionality of GABA as bioisosteres. With the aim to obtain a more potent and selective betaine/GABA transporter (BGT1) inhibitor, a basic hydrolysis of ethyl (E)-2-(acetylimino)-1-(3-phenylprop-2-yn-1-yl)hexahydropyrimidine-5-carboxylate was attempted. However, we isolated a byproduct, which was identified as the trifluoroacetate salt of 2-benzyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylic acid. The structure was confirmed by NMR spectroscopy and LC-MS. Herein we report the preparation, characterization, and spectral data of this fused heterocyclic compound. Full article
(This article belongs to the Collection Molecules from Side Reactions)
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5 pages, 309 KB  
Short Note
1,1-Bis(4-ethylphenyl)-propan-1,2-diol
by Ichika Hayashida, Malokhat Uktamova, Sarvinoz Tirkasheva and Kohei Torikai
Molbank 2025, 2025(4), M2076; https://doi.org/10.3390/M2076 - 16 Oct 2025
Viewed by 510
Abstract
Diols represent a structurally diverse class of compounds with considerable biological and functional significance. Herein, we describe the synthesis of 1,1-bis(4-ethylphenyl)propan-1,2-diol (BEPP) via a Grignard reaction. The structure of BEPP was unambiguously elucidated by 1H and 13C nuclear magnetic resonance (NMR), [...] Read more.
Diols represent a structurally diverse class of compounds with considerable biological and functional significance. Herein, we describe the synthesis of 1,1-bis(4-ethylphenyl)propan-1,2-diol (BEPP) via a Grignard reaction. The structure of BEPP was unambiguously elucidated by 1H and 13C nuclear magnetic resonance (NMR), heteronuclear multiple-bond correlation (HMBC), high-resolution mass spectrometry (HRMS), and infrared (IR) spectroscopy. Full article
(This article belongs to the Section Organic Synthesis and Biosynthesis)
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9 pages, 1163 KB  
Short Note
3-((Benzyloxy)carbonyl)bicyclo[1.1.1]pentane-1-carboxylic Acid
by Dennis D. Toporkov, Stacie K. Nelson, Jean-Denys Hamel and René T. Boeré
Molbank 2025, 2025(4), M2075; https://doi.org/10.3390/M2075 - 16 Oct 2025
Viewed by 502
Abstract
The compound 3-((benzyloxy)carbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid was successfully synthesized. High-quality crystals were obtained, and its X-ray structure was solved and refined by Hirshfeld atom refinement using custom aspherical scattering factors with the Olex2/NoSphereA2 package. Hydrogen bonding interactions lead to head-to-head carboxylic acid dimer formation. A [...] Read more.
The compound 3-((benzyloxy)carbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid was successfully synthesized. High-quality crystals were obtained, and its X-ray structure was solved and refined by Hirshfeld atom refinement using custom aspherical scattering factors with the Olex2/NoSphereA2 package. Hydrogen bonding interactions lead to head-to-head carboxylic acid dimer formation. A positional disorder for the bridging H-atom was detected and modeled to two parts in a 0.85:0.15 ratio. Detailed comparison with a neutron diffraction study of benzoic acid at the same temperature (100 K) demonstrates that the E–H-bond distances in the title compound are in excellent agreement (differing less than 1%) and the displacement ellipsoids volumes to the model are also in excellent agreement to the neutron diffraction structure. Moreover, both the variation in refined disorder occupancy and differences in C=O and C–O lengths of the disordered carboxylic acids in the two structures track well with their dimer O···O separations. This is longer by 0.023 Å in the structure of the title compound than in that of benzoic acid. A database search was conducted and used for comparison of the title compound to other high-quality structures of bicyclo[1.1.1]pentane-containing species. Full article
(This article belongs to the Section Structure Determination)
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11 pages, 516 KB  
Communication
Efficient Synthesis of Unsymmetrical 7,7′-Biindolizines
by Roxana Ciorteanu, Andreea Danila, Catalina Ionica Ciobanu, Ioana Radu, Ionel I. Mangalagiu and Ramona Danac
Molbank 2025, 2025(4), M2074; https://doi.org/10.3390/M2074 - 15 Oct 2025
Viewed by 324
Abstract
Six new unsymmetrical 7,7′-biindolizines were synthesized through an efficient metal-free [2+2+1] cycloaddition of ethyl 3-benzoyl-7-(pyridin-4-yl)indolizine-1-carboxylate with two equivalents of dimethyl acetylenedicarboxylate in methanol. The transformation involves one C≡C triple bond cleavage and provides access to previously unexplored unsymmetrical functionalized 7,7′-biindolizines. Full article
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5 pages, 377 KB  
Short Note
(5R*,6R*) 11-Benzoyl-4,10-dimethyl-2,8-diphenyl-2,3,8,9-tetraazadispiro [4.0.46.15]undeca-3,9-diene-1,7-dione
by Michail N. Elinson, Varvara M. Kalashnikova, Yuliya E. Ryzhkova and Oleg A. Rakitin
Molbank 2025, 2025(4), M2073; https://doi.org/10.3390/M2073 - 15 Oct 2025
Viewed by 218
Abstract
Cyclopropanes are important in drug discovery because their unique structure, including inherent three-dimensionality, can enhance a drug’s properties, such as metabolic stability, target binding, and membrane permeability. In this communication, (5R*,6R*) 11-benzoyl-4,10-dimethyl-2,8-diphenyl-2,3,8,9-tetraazadispiro[4.0.46.15]undeca-3,9-diene-1,7-dione was prepared via [...] Read more.
Cyclopropanes are important in drug discovery because their unique structure, including inherent three-dimensionality, can enhance a drug’s properties, such as metabolic stability, target binding, and membrane permeability. In this communication, (5R*,6R*) 11-benzoyl-4,10-dimethyl-2,8-diphenyl-2,3,8,9-tetraazadispiro[4.0.46.15]undeca-3,9-diene-1,7-dione was prepared via a stereoselective one-pot reaction of phenylglyoxal hydrate with two equivalents of 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one in EtOH in the presence of sodium acetate and N-bromosuccinimide. The structure of the newly synthesized compound was established by 1H and 13C NMR, IR spectroscopy, high-resolution mass spectrometry, and elemental analysis. Full article
(This article belongs to the Section Organic Synthesis and Biosynthesis)
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10 pages, 945 KB  
Communication
Development of New Amide Derivatives of Betulinic Acid: Synthetic Approaches and Structural Characterization
by Qinwei Xu, Yuhan Xie, Jin Qi, Zimo Ren, Carmine Coluccini and Paolo Coghi
Molbank 2025, 2025(4), M2072; https://doi.org/10.3390/M2072 - 13 Oct 2025
Viewed by 403
Abstract
In this study, we report the synthesis of three new derivatives of betulinic acid, a pentacyclic triterpenoid known for its antitumor activity. These derivatives were synthesized via amide bond formation at the C-28 position using 3-[(Ethylimino)methylidene]amino-N,N-dimethylpropan-1-amine (EDC)/Hydroxybenzotriazole (HOBt) activation [...] Read more.
In this study, we report the synthesis of three new derivatives of betulinic acid, a pentacyclic triterpenoid known for its antitumor activity. These derivatives were synthesized via amide bond formation at the C-28 position using 3-[(Ethylimino)methylidene]amino-N,N-dimethylpropan-1-amine (EDC)/Hydroxybenzotriazole (HOBt) activation and various amines as nucleophiles. The synthesized compounds were characterized by nuclear magnetic resonance (NMR) techniques, including proton (1H), carbon-13 (13C), COSY, HSQC, and DEPT, as well as ultraviolet–visible (UV-VIS) spectroscopy, Fourier-transform infrared (IR) and elemental analysis. This work highlights the potential of semi-synthetic modification of betulinic acid to enhance anticancer properties while addressing challenges in solubility and bioavailability. Further structural optimization and formulation studies are warranted to improve drug-like properties and therapeutic applicability. Full article
(This article belongs to the Section Organic Synthesis and Biosynthesis)
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9 pages, 1000 KB  
Communication
Crystal Structure of 3-(Anthracen-2′-yl)-ortho-carborane
by Kyrill Yu. Suponitsky, Akim V. Shmal’ko, Sergey A. Anufriev and Igor B. Sivaev
Molbank 2025, 2025(4), M2071; https://doi.org/10.3390/M2071 - 10 Oct 2025
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Abstract
Crystal molecular structure of 3-(anthracen-2′-yl)-ortho-carborane was determined by single crystal X-ray diffraction study at 100 K. The asymmetric cell unit contains two enantiomeric pairs of molecules, in one of which the intramolecular dihydrogen bond CH...HB is formed with the participation of [...] Read more.
Crystal molecular structure of 3-(anthracen-2′-yl)-ortho-carborane was determined by single crystal X-ray diffraction study at 100 K. The asymmetric cell unit contains two enantiomeric pairs of molecules, in one of which the intramolecular dihydrogen bond CH...HB is formed with the participation of the C(1)H hydrogen of the anthracene substituent, and in the other with the participation of the C(3)H hydrogen. In all molecules, the polycyclic aromatic and carborane fragments are rotated relative to each other in such a way that the C-C bond of the ortho-carborane cage is approximately parallel to the plane of the aromatic substituent. According to quantum chemical calculations, the minimum energy corresponds to the formation of an intramolecular dihydrogen bond C(1)H...HB(4/7), whereas the C(3)H...HB(4/7) bond is formed rather as a result of intermolecular interactions in the crystal lattice. Full article
(This article belongs to the Section Structure Determination)
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5 pages, 262 KB  
Short Note
2,2,3,3-Tetrafluoropropyl 4-azido-2,3,5,6-Tetrafluorobenzoate
by Sofia S. Kascheeva, Anastasiya V. Lastovka, Andrey S. Vinogradov, Tatyana V. Mezhenkova and Dmitriy A. Parkhomenko
Molbank 2025, 2025(4), M2070; https://doi.org/10.3390/M2070 - 10 Oct 2025
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Abstract
Organic azides are traditionally used in organic synthesis to obtain a wide variety of chemical compounds. This prompted us to report the synthesis of a new polyfluorinated aryl azide, 2,2,3,3-tetrafluoropropyl 4-azido-2,3,5,6-tetrafluorobenzoate, which was obtained in two stages starting from pentafluorobenzoic acid. Full article
(This article belongs to the Section Organic Synthesis and Biosynthesis)
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7 pages, 1156 KB  
Communication
Gas Phase Fragmentation of N,N-Ditosyl-2-aminodiphenylamine to Phenazine
by M. John Plater and William T. A. Harrison
Molbank 2025, 2025(4), M2069; https://doi.org/10.3390/M2069 - 6 Oct 2025
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Abstract
N,N-Ditosyl-2-aminodiphenylamine was prepared by the tosylation of 2-aminodiphenylamine with tosylchloride in dichloromethane. Unwanted isomers owing to the tosylation of the diarylamine were not formed. This compound was fully characterized by IR, UV/Vis, NMR, m/z, and mp, including an X-Ray [...] Read more.
N,N-Ditosyl-2-aminodiphenylamine was prepared by the tosylation of 2-aminodiphenylamine with tosylchloride in dichloromethane. Unwanted isomers owing to the tosylation of the diarylamine were not formed. This compound was fully characterized by IR, UV/Vis, NMR, m/z, and mp, including an X-Ray single crystal structure determination. It was fragmented in an Atmospheric Solids Analysis Probe (ASAP) mass spectrometer showing a series of fragments down to phenazine. Full article
(This article belongs to the Section Organic Synthesis and Biosynthesis)
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5 pages, 234 KB  
Communication
Synthesis and Characterization of Novel Pyridinium Salts of (E)-2-(Pyridin-4-ylmethylene)hydrazine-1-carboximidamide
by Fatemeh Ataie Alani, Fatemeh Ahmadian, Alireza Houshdar Tehrani and Salimeh Amidi
Molbank 2025, 2025(4), M2068; https://doi.org/10.3390/M2068 - 1 Oct 2025
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Abstract
We report the synthesis and characterization of the novel pyridinium salts from (E)-2-(pyridin-4-ylmethylene)hydrazine-1-carboximidamide. The pyridinium salts were obtained via the reaction of guanylhydrazone derived from pyridine-4-carbaldehyde with phenacyl bromides. Structural characterization was carried out using IR, 1H, and 13C [...] Read more.
We report the synthesis and characterization of the novel pyridinium salts from (E)-2-(pyridin-4-ylmethylene)hydrazine-1-carboximidamide. The pyridinium salts were obtained via the reaction of guanylhydrazone derived from pyridine-4-carbaldehyde with phenacyl bromides. Structural characterization was carried out using IR, 1H, and 13C NMR spectroscopy and mass spectrometry. Full article
(This article belongs to the Section Organic Synthesis and Biosynthesis)
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8 pages, 1375 KB  
Short Note
3-(4-Hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one
by Brian A. Chalmers, David B. Cordes, Aidan P. McKay, Iain L. J. Patterson, Russell J. Pearson, Nadiia Vladymyrova and Iain A. Smellie
Molbank 2025, 2025(4), M2067; https://doi.org/10.3390/M2067 - 1 Oct 2025
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Abstract
3-(4-hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one is a derivative of the well-known acid/base indicator, phenolphthalein. We report the synthesis and the molecular structure of the title compound as determined by single-crystal X-ray diffraction. 1H and 13C NMR spectroscopy, IR spectroscopy, and mass spectrometry data have been provided. Full article
(This article belongs to the Section Structure Determination)
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7 pages, 862 KB  
Short Note
Dichloro[2,5-bis(diisopropylphosphorimidoyl-κN-(4,6-dimethylpyrimidine-κN))pyrrole-κN]yttrium(III)·toluene
by Emily L. Trew, David Szucs and Paul G. Hayes
Molbank 2025, 2025(4), M2066; https://doi.org/10.3390/M2066 - 30 Sep 2025
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Abstract
The compound dichloro[bis(diisopropylphosphorimidoyl-κN-(4,6-dimethylpyrimidine-κN))pyrrole-κN]yttrium(III) was synthesized from one equivalent of NaL [L = 2,5-[iPr2P=N(PymMe)]2NH(C4H2); PymMe = 4,6-dimethylpyrimidine] and YCl3(THF)3.5 and crystallized from [...] Read more.
The compound dichloro[bis(diisopropylphosphorimidoyl-κN-(4,6-dimethylpyrimidine-κN))pyrrole-κN]yttrium(III) was synthesized from one equivalent of NaL [L = 2,5-[iPr2P=N(PymMe)]2NH(C4H2); PymMe = 4,6-dimethylpyrimidine] and YCl3(THF)3.5 and crystallized from toluene. X-ray quality crystals of LYCl2 were obtained with one toluene solvent molecule in the asymmetric unit. The geometry, bond lengths and angles were analyzed and found to contain similar parameters to comparable structures in the literature, and the product was further characterized by NMR spectroscopy. To the best of our knowledge, this is the first reported seven-coordinate Y(III) complex supported by a pentadentate ligand wherein all five donor atoms are nitrogen. Full article
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6 pages, 565 KB  
Short Note
(±)-2-(4-Isobutylphenyl)-N-(naphthalen-1-yl)propanamide
by Diyana Dimitrova, Iliyan Ivanov, Stanimir Manolov and Dimitar Bojilov
Molbank 2025, 2025(4), M2065; https://doi.org/10.3390/M2065 - 30 Sep 2025
Viewed by 436
Abstract
We describe the synthesis of (±)-2-(4-isobutylphenyl)-N-(naphthalen-1-yl)propanamide, followed by comprehensive structural characterization. The compound was analyzed through melting point determination, 1H and 13C NMR spectroscopy, infrared spectroscopy, and mass spectrometry. The concordant results from these techniques provide clear evidence for [...] Read more.
We describe the synthesis of (±)-2-(4-isobutylphenyl)-N-(naphthalen-1-yl)propanamide, followed by comprehensive structural characterization. The compound was analyzed through melting point determination, 1H and 13C NMR spectroscopy, infrared spectroscopy, and mass spectrometry. The concordant results from these techniques provide clear evidence for the successful preparation and structural confirmation of the target molecule. Full article
(This article belongs to the Section Structure Determination)
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