Month: November 2022

Ogretir, Cemil published the artcileAM1 and PM3 study of the protonation tautomerization and valence tautomerization of some 4-substituted imidazoles, Product Details of C3H3FN2, the main research area is MO protonation tautomerization substituted imidazole; valence tautomerization substituted imidazole.

The gas-phase geometries, relative stabilities, ionization potentials and proton affinities of the different tautomers of some 4-substituted imidazoles and their N-Me derivatives were calculated with full geometry optimization. The predominance of the a (i.e. 1H-form) form with an electron-acceptor group at the 4-position over the b (i.e. 3H-form) form and the predominance of the b (i.e. 3H-form) form with an electron-donor group at the 4-position over the a (i.e. 1H-form) form were confirmed. A correlation between exptl. obtained acidity constants, pKa, and calculated proton affinities was detected.

Journal of Molecular Structure: THEOCHEM published new progress about AM1 (molecular orbital method). 30086-17-0 belongs to class imidazoles-derivatives, name is 5-Fluoro-1H-imidazole, and the molecular formula is C3H3FN2, Product Details of C3H3FN2.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Lopyrev, V. A. published the artcileTransmission of the substituent effects in 2-substituted benzimidazoles studied by proton and carbon-13 nuclear magnetic resonance, Application of Methyl 1H-benzo[d]imidazole-2-carboxylate, the main research area is benzimidazole NMR substituent effect; transmission electronic effect benzimidazole substituent; solvent effect benzimidazole NMR; LFER benzimidazole NMR.

Substituent effects on the 1H and 13C NMR chem. shifts in 2-substituted benzimidazoles and their anions and cations were studied quant. The transmission of electron effects of substituents from C-2 to C-5(6) is approx. 20% less effective than in the opposite direction. The solvent effects on 1H chem. shifts and transmission effects in the charged forms of 2-substituted benzimidazoles were also studied.

Organic Magnetic Resonance published new progress about Linear free energy relationship. 5805-53-8 belongs to class imidazoles-derivatives, name is Methyl 1H-benzo[d]imidazole-2-carboxylate, and the molecular formula is C9H8N2O2, Application of Methyl 1H-benzo[d]imidazole-2-carboxylate.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Fabra, F. published the artcileFluoroazoles. II. Synthesis and proton and fluorine-19 NMR spectra of 2-, 4-, and 5-fluoro-1-methylimidazole, Formula: C3H3FN2, the main research area is imidazole fluoro methyl NMR; NMR fluorine fluoromethylimidazole.

The three possible ring-monofluorinated N-methylimidazoles were prepared by photochem. irradiation of the corresponding diazonium tetrafluoroborates. 5-Fluoro-1-methylimidazole was also obtained by methylation of 1-acetyl-4-fluoroimidazole. The 1H and 19F NMR spectra of these N-methylated fluoroazoles are compared, and the predominance of one tautomeric form in 4(5)-fluoroimidazole is discussed.

Journal of Heterocyclic Chemistry published new progress about NMR (nuclear magnetic resonance). 30086-17-0 belongs to class imidazoles-derivatives, name is 5-Fluoro-1H-imidazole, and the molecular formula is C3H3FN2, Formula: C3H3FN2.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Chermahini, Alireza Najafi published the artcileTheoretical studies on the reactivity of mono-substituted imidazole ligands, Product Details of C3H3FN2, the main research area is Fukui reactivity monosubstituted imidazole ligand DFT B3LYP MP2.

The global and local quantum chem. reactivity descriptors of imidazole derivatives substituted at 2, 4, and 5 positions with different groups including electron-donating and electron-withdrawing substituents were calculated using the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) methods. The substituents were selected to cover a wide range of electronic effects. Considering the calculated Fukui functions, both imidazole derivatives and their anions are suitable nucleophilic sites in the gas phase. For the most substituents the calculated Fukui function f-k values at the N-site are small in case of electron-releasing substituents indicating a preferred N-site for hard reaction. In contrast, large f-k values in case of electron-attracting groups indicate a preferred N-site for soft reaction. These two local descriptors predicted the reactivity of the electron-rich imidazole sequence to be 2-substituted imidazoles > 5-substituted imidazoles > 4-substituted imidazole where reactivity toward electrophilic attack at a pyridine nitrogen atom is enhanced by electron donor substituents elsewhere in the mol., due to resonance effect.

Structural Chemistry published new progress about Density functional theory, B3LYP. 30086-17-0 belongs to class imidazoles-derivatives, name is 5-Fluoro-1H-imidazole, and the molecular formula is C3H3FN2, Product Details of C3H3FN2.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Hall, Janet A. published the artcileThe induction of errors during in vitro DNA synthesis following chloroacetaldehyde-treatment of poly(dA-dT) and poly(dC-dG) templates, Application In Synthesis of 274-78-2, the main research area is chloroacetaldehyde DNA polymer reaction; polymerase DNA chloroacetaldehyde; ethenoadenine chloroacetaldehyde DNA; ethenocytosine chloroacetaldehyde DNA.

Chloroacetaldehyde [107-20-0], a rearranged metabolic product of the human carcinogen vinyl chloride, reacts with the DNA-like polymers poly(dA-dT) [26966-61-0] and poly(dC-dG) [62081-33-8] to form etheno-adducts of the adenine and cytosine bases. These treated polymers, when used as templates for Escherichia coli DNA polymerase I [9012-90-2] in an in vitro assay, show a decreased ability to direct DNA synthesis. At the same time, increased relative levels of noncomplementary nucleotides are incorporated. With the poly(dA-dT) templates, 1 dGMP residue is incorporated for every ∼60 ethenoadenine [13875-63-3] residues present, whereas no increased misincorporation of dCMP was detected. With the poly(dC-dG) templates, 1 misincorporation of dAMP or dTMP occurred in the presence of ∼30 and 80 ethenocytosine [274-78-2] residues, resp. A nearest neighbor anal. shows that with the modified poly(dC-dG) templates, the majority of the errors were incorporated opposite cytosine (or modified cytosine) bases.

Carcinogenesis published new progress about DNA Role: BIOL (Biological Study). 274-78-2 belongs to class imidazoles-derivatives, name is Imidazo[1,2-c]pyrimidine, and the molecular formula is C6H5N3, Application In Synthesis of 274-78-2.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Kandimalla, Satheeshkumar Reddy published the artcileMetal-free C-N bond formations: one-pot synthesis of pyrido[2′,1′:2,3]imidazo[4,5-c]cinnolines, benzo[4′,5′]thiazolo- and thiazolo[2′,3′:2,3]imidazo[4,5-c]cinnolines, COA of Formula: C14H11BrN2, the main research area is imidazo heterocyclic cinnoline preparation regioselective; hydrazine imidazopyridinyl preparation oxidative arylation; imidazopyridine aryl diisopropyl azodicarboxylate hydrazination.

An efficient one-pot synthesis of novel pyrido[2′,1′:2,3]imidazo[4,5-c]cinnoline derivatives I (R1 = H, 10-CH3, 11-CH3, etc.; R2 = H, 3-Br, 3-OMe, etc.) has been achieved with moderate to good yields, with two C-N bond formations through C-H functionalization of 2-arylimidazo[1,2-a]pyridines II (R3 = H, 7-CH3, 8-CH3, etc.; R4 = H, 4-Br, 2,4-Cl2, etc.). The reaction proceeds via C-3 regioselective hydrazination with diisopropyl azodicarboxylate followed by oxidative N-arylation mediated by phenyliodine(III) diacetate (PIDA) in trifluoroacetic acid by means of C-H functionalization to produce pyrido[2′,1′:2,3]imidazo[4,5-c]cinnolines I. Other imidazoheterocycles such as 2-arylbenzo[d]imidazo[2,1-b]thiazoles and 6-arylimidazo[2,1-b]thiazoles, e.g., III, underwent similar transformations giving the corresponding cinnolines, e.g., IV, under transition metal-free and mild conditions.

RSC Advances published new progress about Addition reaction (hydrazination). 1023-01-4 belongs to class imidazoles-derivatives, name is 2-(4-Bromophenyl)-6-methylimidazo[1,2-a]pyridine, and the molecular formula is C14H11BrN2, COA of Formula: C14H11BrN2.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Kulkarni, Surendra published the artcileNucleophilic displacements of imidazoles. II. Displacements of halogen by S-nucleophiles and displacements of mesyl groups activated by nitro; oxidation of imidazolethiols, Synthetic Route of 18874-52-7, the main research area is sulfonylimidazole; nitrothioimidazole; thionitroimidazole; substitution nucleophile halonitroimidazole thiophenol kinetics; mesylnitroimidazole nucleophile substitution; imidazolethiol preparation oxide.

RC6H4SH (R = H, p-Me) react with halonitroimidazoles I and II (R1, R2 = H, Me; R3 = Br, iodo) to give I and II (R3 = SC6H4R). The bromo compounds are slightly more reactive than the iodo analogs. Substituents at C-5 are more readily displaced than those at C-4. I and II (R3 = SO2Me) undergo nucleophilic substitution reactions with a variety of nucleophiles (e.g., PhSH, MeO-, piperidine). The imidazolethiol products are readily oxidized to the sulfones.

Australian Journal of Chemistry published new progress about Nucleophilic substitution reaction. 18874-52-7 belongs to class imidazoles-derivatives, name is 5-Bromo-2-methyl-4-nitroimidazole, and the molecular formula is C4H4BrN3O2, Synthetic Route of 18874-52-7.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Ping, Kefeng published the artcileFused Hybrid Linkers for Metal-Organic Framework-Derived Bifunctional Oxygen Electrocatalysts, SDS of cas: 72721-02-9, the main research area is metal organic framework hybrid linker oxygen evolution reaction electrocatalyst.

Preparation of electrocatalysts often relies on the use of multiple starting materials, with examples arising from a single precursor being less common. A series of heterobivalent scaffolds are surveyed to identify an iron/benzimidazole-based metal-organic framework as a uniform starting material. By merging the catechol and imidazole units together, a direct entry is obtained into a highly efficient bifunctional oxygen electrocatalyst, which alleviates the need for dopants and modifying conditions. It is demonstrated that by fine-tuning the chem. nature of an organic linker, one is able to modulate the electrochem. properties of a single precursor-derived electrocatalyst material.

ACS Applied Energy Materials published new progress about Electrochemical reaction catalysts. 72721-02-9 belongs to class imidazoles-derivatives, name is 5,6-Dimethoxy-1H-benzo[d]imidazole, and the molecular formula is C9H10N2O2, SDS of cas: 72721-02-9.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Alhede, Boerge published the artcileA simple and efficient synthesis of 9-substituted guanines. Cyclodesulfurization of 1-substituted 5-[(thiocarbamoyl)amino]imidazole-4-carboxamides under aqueous basic conditions, Related Products of imidazoles-derivatives, the main research area is guanine substituted; thiocarbamoylaminoimidazolecarboxamide cyclodesulfurization metal salt catalyzed; imidazolecarboxamide thiocarbamoyl cyclodesulfurization alk; nucleoside acyclo; desulfurization cyclo thiocarbamoylaminoimidazolecarboxmide; acyclonucleoside.

5-Aminoimidazole-4-carboxamide (I; R = R1 = H) is 1-alkylated by an improved method. The resulting alkylimidazolecarboxamides, e.g. I (R = Me, Et, Pr, PhCH2, HOCH2CH2O, R1 = H), are converted to the corresponding thiocarbamoylcarboxamides, e.g. I (R = same, R1 = CSNH2). These compounds are ring closed under alk. conditions to 9-substituted guanines II (R = same) in very high yields by treatment with heavy-metal salts in aqueous NaOH, or, in lower yields, by S-oxidation with H2O2 or NaBO3 in aqueous NaOH.

Journal of Organic Chemistry published new progress about Cyclocondensation reaction catalysts. 21343-04-4 belongs to class imidazoles-derivatives, name is 5-Amino-1-methyl-1H-imidazole-4-carboxamide, and the molecular formula is C5H8N4O, Related Products of imidazoles-derivatives.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Hys, Vasyl Y. published the artcileSynthetic Approach to Fused Azasultams with 1,2,4-Thiadiazepine Framework, Formula: C9H8N2O2, the main research area is fused azasultam thiadiazepine preparation; azole pyrrole carboxylate sulfonamide heterocyclization.

Synthetic approach to fused azasultams with 1,2,4-thiadiazepine framework via base promoted protocols has been developed. 1H-Azole-2-carboxylates and N-(chloromethyl)-N-methylmethanesulfonamide were used as ambiphilic building blocks in the one-pot and two-step reaction sequences. Chem. behavior of the obtained azasultams in reactions with amines, hydrazine, DMFDMA, and NaBH4 was investigated. An enamino ketone derived from an azasultam was exploited in the synthesis of new pyrazole and pyrimidine heterocycles.

Synthesis published new progress about Condensation reaction (sulfa-Dieckmann). 5805-53-8 belongs to class imidazoles-derivatives, name is Methyl 1H-benzo[d]imidazole-2-carboxylate, and the molecular formula is C9H8N2O2, Formula: C9H8N2O2.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem