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Molbank — Open Access Journal

Molbank (ISSN 1422-8599; CODEN: MOLBAI) is a peer-reviewed open access journal comprising an unique collection of one-compound-per-paper short notes on synthetic compounds and natural products. Molbank was published as a MolBank section of Molecules (ISSN 1420-3049, CODEN: MOLEFW) during 1997–2001. Molbank has been published online quarterly since 2009 (previously published irregularly).

Open Access - free for readers, with article processing charges (APC) paid by authors or their institutions.
High visibility: Indexed in the Emerging Sources Citation Index (ESCI - Web of Science) and Scopus
Rapid publication: manuscripts are peer-reviewed and a first decision provided to authors approximately 10.4 days after submission; acceptance to publication is undertaken in 3.1 days (median values for papers published in this journal in the second half of 2018).
Recognition of reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.

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Latest Articles

Open AccessShort Note

A Ternary Nickel(II) Schiff Base Complex Containing Di-anionic and Neutral Forms of a Dithiocarbazate Schiff Base

by Enis Nadia Md Yusof, Nazhirah Muhammad Nasri, Thahira B. S. A. Ravoof and Edward R.T. Tiekink

Molbank 2019, 2019(2), M1057; https://doi.org/10.3390/M1057 - 23 April 2019

Abstract

The title Ni^II complex, Ni(L)(LH₂) (1), where LH₂ is S-2-methybenzyl-β-N-(2-hydroxy-3-methoxybenzylmethylene) dithiocarbazate, was isolated from the reaction of Ni(acetate)₂·4H₂O and two molar equivalents of LH₂. The complex was characterized by elemental analysis, spectroscopy (IR and UV) as well as by a single-crystal X-ray structure determination. The nickel(II) center is coordinated within a cis-NOS₂ donor set that defines a square planar geometry. Three donor atoms, i.e., N, O, and S, are provided by a doubly deprotonated S-2-methybenzyl-β-N-(2-hydroxy-3-methoxybenzylmethylene) dithiocarbazate ligand while the fourth donor, i.e., a thione-S, comes from the neutral form of the dithiocarbazate ligand. In the LH₂ ligand, an intramolecular hydroxy-O-H^…N(imine) hydrogen bond is found. There is also an intra-ligand, charge assisted amine-N-H^…O(phenoxide) hydrogen bond. A notable feature of the molecular packing is the formation of supramolecular chains sustained by π…π stacking interactions whereby the interacting rings are the five- and six-membered chelate and methoxybenzene rings. The chains are connected into a three-dimensional architecture by methyl-C-H^…O(methoxy), methoxy-C-H^…S(ester), and tolyl-C-H^…π(tolyl) interactions. Full article

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Open AccessShort Note

8,18-Dithia-1,4,11,14-tetraazapentacyclo[11.7.0.0^3,11.0^5,9.0^15,19]icosa-3,5(9),6,13,15(19),16-hexaene-10,20-dione

by Vladimir A. Ogurtsov and Oleg A. Rakitin

Molbank 2019, 2019(2), M1056; https://doi.org/10.3390/M1056 - 13 April 2019

Abstract

4H-3λ²-Thieno[3,2-d]pyrimidin-4-one derivatives are of interest as biologically active compounds. In this communication, 2-(chloromethyl)-4H-3λ²-thieno[3,2-d]pyrimidin-4-one (1) was investigated in the reaction with ammonia, potassium phthalimide, and other basic agents. The dimerization product—8,18-dithia-1,4,11,14-tetrazapentacyclo[11.7.0.0^3,11.0^5,9.0^15,19]icosa-3,5(9),6,13,15(19),16-hexaene-10,20-dione was formed in the reaction with potassium phthalimide in DMF, by heating at 110 °C for 5 h. The structure of the newly synthesized compound was established by means of elemental analysis, high resolution mass-spectrometry, ¹H, ¹³C NMR, and IR spectroscopy, and mass-spectrometry. Full article

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Open AccessShort Note

4-[(3,4-Dimethoxybenzylidene)amino]-5-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

by Soukhyarani Gopal Nayak and Boja Poojary

Molbank 2019, 2019(1), M1055; https://doi.org/10.3390/M1055 - 29 March 2019

Abstract

4-Amino-5-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (1) upon treatment with 3,4-dimethoxybenzaldehyde in 10 mL of absolute ethanol in the presence of a catalytic amount of acetic acid produced the target compound 4-[(3,4-dimethoxybenzylidene)amino]-5-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (2) in 80% yield. The obtained solid product was recrystallized from ethanol. The compound was characterized by elemental analyses, mass spectrometry, FT-IR, ¹H and ¹³C-NMR spectroscopy. To study the binding interactions of the compound with receptor, it was docked with the human prostaglandin reductase (PTGR2). The docking pose and noncovalent interactions gave insights into its plausible inhibitory action. Full article

Open AccessShort Note

1-[(1S,2S)-1,2-Bis(2-hydroxyphenyl)-2-pivaloylaminoethylamino]-2,2-dimethyl-1-propanone

by Fulgentius Nelson Lugemwa

Molbank 2019, 2019(1), M1054; https://doi.org/10.3390/M1054 - 22 March 2019

Abstract

When 2-[(1S,2S)-1,2-diamino-2(2-hydroxyphenyl)ethyl]phenol (I) was reacted with 2 mole equivalents of trimethyl acetic (pivalic) anhydride in tetrahydrofuran at room temperature, 1-[(1S,2S)-1,2-bis(2-hydroxyphenyl)-2-pivaloylaminoethylamino]-2,2-dimethyl-1-propanone (II) was obtained quantitatively as the only product. The structure of the product was determined using ¹H- and ¹³C-NMR. The COSY spectrum indicated that the single –NH was coupled to the single benzylic proton, –CH. The versality of the transformation could be used to generate additional compounds for use in various research areas. Full article

Open AccessFeature PaperShort Note

3,6-Dibromopyridazine-4,5-diamine

by Timofey N. Chmovzh, Ekaterina A. Knyazeva, Olga O. Ustimenko and Oleg A. Rakitin

Molbank 2019, 2019(1), M1053; https://doi.org/10.3390/M1053 - 21 March 2019

Abstract

Dihalogenated derivatives of 1,2,5-chalcogenadiazoles fused with benzene or heterocyclic rings are of interest as starting compounds for photovoltaic materials. The 1,2,5-chalcogenadiazole ring in these heterocycles was most commonly prepared from the corresponding ortho-diamine moiety. In this communication, 3,6-dibromopyridazine-4,5-diamine was prepared via the reaction of 4,7-dibromo[1,2,5]thiadiazolo[3,4-d]pyridazine with sodium methoxide in THF by heating at reflux for four hours. The structure of the newly synthesized compound was established by means of high resolution mass-spectrometry, ¹H, ¹³C-NMR and IR spectroscopy, and mass-spectrometry. Full article

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Open AccessShort Note

1-[N-Methyl-N-(Phenyl)amino]-3-(4-Methylphenyl)Thiourea

by Chien Ing Yeo and Edward R. T. Tiekink

Molbank 2019, 2019(1), M1052; https://doi.org/10.3390/M1052 - 11 March 2019

Abstract

The title compound, 1-[N-methyl-N-(phenyl)amino]-3-(4-methylphenyl)thiourea (1), was synthesized by the reaction of 1-methyl-1-phenyl hydrazine and 4-tolyl isothiocyanate, and was characterized by spectroscopy (¹H and ¹³C{¹H} NMR, IR, and UV), elemental analysis as well as by single crystal X-ray crystallography. In the solid state, the molecule exists as the thioamide tautomer and features an anti-disposition of the thioamide–N–H atoms; an intramolecular N–H⋯N hydrogen bond is noted. The molecular conformation resembles that of the letter L. In the molecular packing, thioamide-N1–H⋯S1(thione) hydrogen bonds lead to centrosymmetric eight-membered {⋯HNCS}₂ synthons. The dimers are assembled into a supramolecular layer in the bc-plane by phenyl- and methyl-C–H⋯π(phenyl) interactions. Full article

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Open AccessShort Note

Dicyclohexylammonium O,O’-Diphenyl Phosphate, [(C₆H₁₁)₂NH₂][(C₆H₅O)₂P(O)(O)]: Spectroscopic Study, Crystal Structure, and Hirshfeld Surface Analysis

by Samira Nazari Moghaddam, Akbar Raissi Shabari, Fahimeh Sabbaghi, Mehrdad Pourayoubi and Abdul Ajees Abdul Salam

Molbank 2019, 2019(1), M1051; https://doi.org/10.3390/M1051 - 2 March 2019

Abstract

The title salt, [(C₆H₁₁)₂NH₂][(C₆H₅O)₂P(O)(O)], crystallizes in the chiral space group P2₁2₁2₁, composed of achiral cation and anion components. The strong charge-assisted N–H…O hydrogen bonds build a linear assembly along the a axis, including a non-centrosymmetric C22(6) chain graph-set motif. The intra and intermolecular C–H…O interactions as well as the C–H…π-electron ring interactions also exist in the crystal structure. Fingerprint plots are used for a detailed investigation of intermolecular interactions participating in the crystal packing. The spectroscopic features (IR, ¹H NMR, ¹³C{¹H} NMR, ³¹P{¹H} NMR, and mass) are studied. Full article

Open AccessFeature PaperShort Note

9-Aminoquino[2',3':3,4]pyrrolo[2,1-b]quinazolin-11(13H)-one

by Eugen Schneider and Norbert Haider

Molbank 2019, 2019(1), M1050; https://doi.org/10.3390/M1050 - 1 March 2019

Abstract

Chemoselective reduction of the corresponding 9-nitro precursor by catalytic transfer hydrogenation afforded the title compound, a new 9-amino derivative of the antitumor alkaloid Luotonin A, in good yield. The structure of the compound was established by means of 1D and 2D ¹H-NMR [...] Read more.

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Open AccessCommunication

(S)-Ethyl 2-(tert-butoxycarbonylamino)-3-(2-iodo-4,5-methylenedioxyphenyl)propanoate

by Giovanni Lentini, Maria Maddalena Cavalluzzi, Leonardo Degennaro, Giuseppe Fracchiolla, Filippo Perna and Antonio Scilimati

Molbank 2019, 2019(1), M1049; https://doi.org/10.3390/M1049 - 21 February 2019

Abstract

A multistep gram-scale synthesis of (S)-ethyl 2-(tert-butoxycarbonylamino)-3-(2-iodo-4,5-methylenedioxyphenyl)propanoate (2) has been developed. The title compound was prepared starting from commercially available l-DOPA which was O- and N-protected before undergoing iodination by CF₃CO₂Ag/I₂. The structure of the target compound was confirmed using IR, ¹H-NMR, ¹³C-NMR, 2D (COSY, HSQC) NMR spectroscopy, as well as ESI-MS and HRMS. Full article

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Open AccessFeature PaperShort Note

N¹-{4-[2-(Methylthio)-1H-imidazol-5-yl]pyridin-2-yl}benzene-1,4-diamine

by Ahmed El-Gokha, Francesco Ansideri, Stanislav Andreev, Dieter Schollmeyer, Stefan Laufer and Pierre Koch

Molbank 2019, 2019(1), M1048; https://doi.org/10.3390/M1048 - 20 February 2019

Abstract

The title compound N¹-{4-[2-(methylthio)-1H-imidazol-5-yl]pyridin-2-yl}benzene-1,4-diamine (2) was synthesized via nucleophilic aromatic substitution of 2-chloro-4-[2-(methylthio)-1H-imidazol-5-yl]pyridine (3) and p-phenylenediamine under acidic conditions. The synthesized compound 2 was characterized by ¹H-NMR, ¹³C-NMR, MS HPLC, IR and UV-VIS. Additionally, the structure of 2 was confirmed by single crystal X-ray diffraction. Pyridinylimidazole 2 displays moderate affinity towards the c-Jun N-terminal kinase 3 and shows selectivity versus the closely related p38α mitogen-activated protein kinase. Full article

Open AccessShort Note

4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

by Chien Ing Yeo, Ainnul Hamidah Syahadah Azizan and Edward R.T. Tiekink

Molbank 2019, 2019(1), M1047; https://doi.org/10.3390/M1047 - 19 February 2019

Abstract

The title compound, 4-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione (1), was synthesized by a hetero-cyclization reaction of 4-chlorophenyl isothiocyanate and formic hydrazide. Compound 1 was characterized by a single-crystal X-ray structure determination as well as ¹H and ¹³C{¹H} NMR, IR, and UV spectroscopy, and microelemental analysis. X-ray crystallography on 1 confirms the molecule exists as the thione tautomer and shows the five-membered ring to be planar and to form a dihedral angle of 82.70(5)° with the appended chlorophenyl ring, indicating an almost orthogonal relationship. In the molecular packing, supramolecular dimers are formed via thioamide-N–H⋯S(thione) hydrogen bonds and these are connected by C=S⋯π(triazolyl) and C-Cl⋯π(triazolyl) interactions, leading to a three-dimensional architecture. Full article

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Open AccessShort Note

(R,S)-5-(4-Chlorophenyl)-3-{(E)-2-[(R,S)-2,6,6-trimethylcyclohex-2-en-1-yl]vinyl}-4,5-dihydro-1H-pyrazole-1-carboximidamide Hydrochloride

by Michele Cristina Carvalho and Lucas Pizzuti

Molbank 2019, 2019(1), M1046; https://doi.org/10.3390/M1046 - 14 February 2019

Abstract

Pyrazoline and amidine motifs are important in medicinal chemistry due to their broad spectrum of bioactivities. This work’s goal was to synthesize a new hybrid amidino pyrazoline from terpenyl chalcone. The chosen method consists of making the terpenyl chalcone react with aminoguanidine hydrochloride in the presence of potassium hydroxide using ethanol as solvent. The reaction was carried out under ultrasonic irradiation. The resulting terpenyl amidino pyrazoline was isolated after separation in a silica-gel chromatographic column in 86% of yield. The product structure was confirmed by the analysis of the high resolution mass, ¹H and ¹³C-NMR spectra. The data was consistent with the expected structure. In summary, the method was efficient for the synthesis of a new hybrid terpenyl amidino pyrazolines under sonochemical conditions. Full article

Open AccessFeature PaperShort Note

3,5-Bis[5-(thiazol-2-yl)thien-2-yl]-4H-1,2,6-thiadiazin-4-one

by Andreas S. Kalogirou and Panayiotis A. Koutentis

Molbank 2019, 2019(1), M1045; https://doi.org/10.3390/M1045 - 15 January 2019

Abstract

Stille coupling of 3,5-bis(5-bromothien-2-yl)-4H-1,2,6-thiadiazin-4-one (10) with 2-(tri-n-butylstannyl)thiazole and Pd(Ph₃P)₂Cl₂ in PhMe, at ca. 110 °C, for 2 h, gave 3,5-bis[5-(thiazol-2-yl)thien-2-yl]-4H-1,2,6-thiadiazin-4-one (9) in 81% yield. The latter is evaluated for its electronic properties. Full article

Open AccessFeature PaperShort Note

3-Chloro-5-(3-n-hexylthien-2-yl)-4H-1,2,6-thiadiazin-4-one

by Andreas S. Kalogirou and Panayiotis A. Koutentis

Molbank 2019, 2019(1), M1043; https://doi.org/10.3390/M1043 - 9 January 2019

Abstract

Stille coupling of 5-chloro-4-oxo-4H-1,2,6-thiadiazin-3-yl trifluoromethanesulfonate (7) with tributyl(3-n-hexylthien-2-yl)stannane and Pd(Ph₃P)₂Cl₂ in PhMe at ca. 20 °C, for 24 h gave 3-chloro-5-(3-n-hexylthien-2-yl)-4H-1,2,6-thiadiazin-4-one (9) with a 60% yield. The latter is a potentially useful building block for the synthesis of oligomeric and polymeric donors for organic photovoltaics. Full article

Open AccessEditorial

Acknowledgement to Reviewers of Molbankin 2018

by Molbank Editorial Office

Molbank 2019, 2019(1), M1044; https://doi.org/10.3390/M1044 - 9 January 2019

Abstract

Rigorous peer-review is the corner-stone of high-quality academic publishing[...] Full article

Open AccessCommunication

Effective Synthesis of a Novel Tetrahydrofuran Containing Triterpenoid: 5′(Z)-Benzylidene-tetrahydrofurano[3,2-b]lup-20(29)-en-28-oate

by Rinat Gubaidullin, Darya Nedopekina, Regina Evstifeeva and Yurij Prochukhan

Molbank 2019, 2019(1), M1042; https://doi.org/10.3390/M1042 - 28 December 2018

Abstract

The title compound 5′(Z)-benzylidene-tetrahydrofurano[3,2-b]lup-20(29)-en-28-oate was synthesized with high chemo-, regio-, and stereoselectivity by 5-exo-dig cycloisomerization of methyl 2α-phenylpropynyl-3-oxolup-20(29)-en-28-oate with use of KN(SiMe₃)₂-DME. The novel betulinic acid derivative was fully characterized by conventional analytical methods and all proton [...] Read more.

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Open AccessShort Note

5-(6-Hydroxy-6-methyl-5-oxoheptan-2-yl)-2-methyl Phenyl Acetate

by Maya Damayanti Rahayu, Susi Kusumaningrum and Hayun Hayun

Molbank 2019, 2019(1), M1041; https://doi.org/10.3390/M1041 - 26 December 2018

Abstract

We synthesized a novel compound, 5-(6-hydroxy-6-methyl-5-oxoheptan-2-yl)-2-methylphenyl acetate, in a good yield by oxidation of 1-O-acetyl-xanthorrizol using potassium permanganate in acidic condition. The structure was elucidated by Fourier Transform Infrared (FTIR), ¹H-Nuclear Magnetic Resonance (NMR) and ¹³C-NMR, two-dimensional (2D)-HSQC, Distortionless [...] Read more.

Open AccessCommunication

Synthesis of Imine Congeners of Resveratrol and Evaluation of Their Anti-Platelet Activity

by Mohammad Bigdeli, Maryam Sabbaghan, Marjan Esfahanizadeh, Farzad Kobarfard, Sara Vitalini, Marcello Iriti and Javad Sharifi-Rad

Molbank 2019, 2019(1), M1039; https://doi.org/10.3390/M1039 - 22 December 2018

Abstract

Resveratrol (3,5,4′-trihydroxy-trans-stilbene) is a cardioprotective phytochemical occurring in many plant products. In this study, a new series of imine congeners of resveratrol has been synthesized in which the imine moiety replaced the double bond in the structure of resveratrol. In addition, the in vitro antiplatelet activity of these resveratrol derivatives has been evaluated against adenosine diphosphate (ADP), arachidonic acid (AA), and collagen as platelet aggregation inducers. In general, the synthesized compounds were active as antiplatelet agents, and, therefore, the imine functional group may be considered as an effective replacement for a double bond in resveratrol for developing new and promising antiplatelet drugs. Full article

Open AccessShort Note

2′-Chloro-4-(1-methyl-1H-imidazol-2-yl)-2,4′-bipyridine

by Dhafer Saber Zinad, Dunya L. AL-Duhaidahaw and Ahmed Al-Amiery

Molbank 2019, 2019(1), M1040; https://doi.org/10.3390/M1040 - 22 December 2018

Abstract

The compound 2′-chloro-4-(1-methyl-1H-imidazol-2-yl)-2,4′-bipyridine was obtained with a good yield by the reaction of 2-chloro-4-(1-methyl-1H-imidazol-2-yl)pyridine with (2-chloropyridin-4-yl)boronic acid and structurally characterized by nuclear magnetic resonance (¹H-NMR and ¹³C-NMR), thin-layer chromatography–mass spectrometry (TLC–MS), HPLC, gas chromatography–mass spectrometry (GC–MS), and elemental analysis. The functionalization of the pyridine was achieved by the palladium-catalyzed Suzuki–Miyaura carbon–carbon cross-coupling reaction that afforded the target compound. Full article

Open AccessShort Note

5-Chloro-8-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]methoxy}quinoline

by Luz Karime Luna Parada and Vladimir V. Kouznetsov

Molbank 2019, 2019(1), M1038; https://doi.org/10.3390/M1038 - 20 December 2018

Abstract

The title quinoline derivative, 5-chloro-8-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]methoxy}quinoline, was synthesized in a common three-step procedure from 5-chloro-8-hydroxyquinoline using O-propargylation reaction/copper-catalyzed 1,3-dipolar cycloaddition sequence. The structure of the compound was fully characterized by FT-IR, ¹H- and ¹³C-NMR, GC-MS, and elemental analysis. Its physicochemical parameters (Lipinski’s descriptors) were also calculated using the Molinspiration Cheminformatics software. The hybrid obtained could be an interesting model for antifungal bio-essays or a suitable precursor in the synthesis of more complex triazolyl-quinoline hybrids, potential pharmacological agents. Full article

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