Month: March 2022

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Non-negative Least Squares Approach to Quantification of 1H Nuclear Magnetic Resonance Spectra of Human Urine》. Authors are Kopriva, Ivica; Jeric, Ivanka; Hadzija, Marijana Popovic; Hadzija, Mirko; Lovrencic, Marijana Vucic.The article about the compound:6-Methylnicotinic acidcas:3222-47-7,SMILESS:O=C(O)C1=CN=C(C)C=C1).Application of 3222-47-7. Through the article, more information about this compound (cas:3222-47-7) is conveyed.

Because of its quant. character and capability for high-throughput screening, 1H NMR (NMR) spectroscopy is used extensively in the profiling of biofluids such as urine and blood plasma. However, the narrow frequency bandwidth of 1H NMR spectroscopy leads to a severe overlap of the spectra of components present in the complex mixtures such as biofluids. Therefore, 1H NMR-based metabolomics anal. is focused on targeted studies related to concentrations of the small number of metabolites. Here, we propose a library-based approach to quantify proportions of overlapping metabolites from 1H NMR mixture spectra. The method boils down to the linear non-neg. least squares (NNLS) problem, whereas proportions of the pure components contained in the library stand for the unknowns. The method is validated on an estimation of the proportions of (i) the 78 pure spectra, presumably related to type 2 diabetes mellitus (T2DM), from their synthetic linear mixture; (ii) metabolites present in 62 1H NMR spectra of urine of subjects with T2DM and 62 1H NMR spectra of urine of control subjects. In both cases, the inhouse library of 210 pure component 1H NMR spectra represented the design matrix in the related NNLS problem. The proposed method pinpoints 63 metabolites that in a statistically significant way discriminate the T2DM group from the control group and 46 metabolites discriminating control from the T2DM group. For several T2DM-discriminative metabolites, we prove their presence by independent anal. determination or by pointing out the corresponding findings in the published literature.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Computed Properties of C10H7F2N3O. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Spray-dried voriconazole-cyclodextrin complexes: Solubility, dissolution rate and chemical stability. Author is Miletic, Tijana; Kyriakos, Kachrimanis; Graovac, Adrijana; Ibric, Svetlana.

The present work investigates the effect of complexation with hydroxypropyl-beta-cyclodextrin (HPBCD) and 2-O-methyl-beta-cyclodextrin (2-O-MBCD), on voriconazole solubility, dissolution rate and chem. stability. Drug-cyclodextrin complexes were prepared as aqueous solutions, which were spray-dried, and their properties were compared to wet ground samples and phys. mixtures DSC anal. revealed absence of crystalline voriconazole from spray-dried complexes. FTIR spectroscopy indicated changes in the H-bonding network of the hydroxyl groups of cyclodextrin following drug inclusion. Dissolution rate of voriconazole was significantly higher from spray-dried complexes with either cyclodextrin in comparison with free drug, phys. mixtures, or wet ground mixtures However, two degradation impurities were found in aged samples, with slightly higher impurity level with HPBCD. Performed solubility studies suggested that 2-O-MBCD is more efficient solubilizer. Mol. docking simulations showed a difference in the 1:1 binding affinities and sites, with HPBCD surprisingly forming complexes of much lower energy, thus suggesting a multiple rather than a 1:1 complexation.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Shaikh, Kabeer A.; Patil, Ashish T. researched the compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone( cas:86404-63-9 ).Name: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone.They published the article 《A validated stability-indicating liquid chromatographic method for determination of degradation impurities and diastereomers in voriconazole tablets》 about this compound( cas:86404-63-9 ) in Scientia Pharmaceutica. Keywords: voriconazole determination RP HPLC diastereomer degradation impurity tablet; Development; Forced Degradation study; HPLC; Validation; Voriconazole. We’ll tell you more about this compound (cas:86404-63-9).

A reversed-phase gradient liquid chromatog. method was developed for the quant. determination of Voriconazole, along with its degradation and diastereomeric impurities in tablet dosage form. Chromatog. separation was achieved on an Inertsil ODS 3V, 150 × 4.6 mm, 5 μm column. The mobile phase consisting of solvent A 0.05 M (M) potassium dihydrogen phosphate (pH 2.5 buffer) and solvent B (mixture of acetonitrile and MeOH in the ratio 90:10 (volume/volume)), was delivered at a flow rate of 1.2 mL min-1 with the detection wavelength at 256 nm. Resolution of Voriconazole and all 5 potential impurities was achieved at > 2.0 for all pairs of compounds The drug was subjected to stress conditions such as oxidative, acid and base hydrolysis, and thermal and photolytic degradation Voriconazole was found to degrade significantly under base hydrolysis stress conditions compared to acid hydrolysis stress conditions. The degradation products were well-resolved from the main peak and its impurities, thus proving the stability-indicating power of the method. The stressed samples were assayed against a reference standard and the mass balance was found to be close to 99.0%. The developed method was validated as per ICH guidelines with respect to specificity, linearity, limit of detection, limit of quantification, accuracy, precision, and robustness.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called A validated stability-indicating liquid chromatographic method for determination of degradation impurities and diastereomers in voriconazole tablets, published in 2012-12-31, which mentions a compound: 86404-63-9, mainly applied to voriconazole determination RP HPLC diastereomer degradation impurity tablet; Development; Forced Degradation study; HPLC; Validation; Voriconazole, Reference of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone.

A reversed-phase gradient liquid chromatog. method was developed for the quant. determination of Voriconazole, along with its degradation and diastereomeric impurities in tablet dosage form. Chromatog. separation was achieved on an Inertsil ODS 3V, 150 × 4.6 mm, 5 μm column. The mobile phase consisting of solvent A 0.05 M (M) potassium dihydrogen phosphate (pH 2.5 buffer) and solvent B (mixture of acetonitrile and MeOH in the ratio 90:10 (volume/volume)), was delivered at a flow rate of 1.2 mL min-1 with the detection wavelength at 256 nm. Resolution of Voriconazole and all 5 potential impurities was achieved at > 2.0 for all pairs of compounds The drug was subjected to stress conditions such as oxidative, acid and base hydrolysis, and thermal and photolytic degradation Voriconazole was found to degrade significantly under base hydrolysis stress conditions compared to acid hydrolysis stress conditions. The degradation products were well-resolved from the main peak and its impurities, thus proving the stability-indicating power of the method. The stressed samples were assayed against a reference standard and the mass balance was found to be close to 99.0%. The developed method was validated as per ICH guidelines with respect to specificity, linearity, limit of detection, limit of quantification, accuracy, precision, and robustness.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Yin, Ben-Tao; Lv, Jing-Song; Wang, Yan; Zhou, Cheng-He researched the compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone( cas:86404-63-9 ).Synthetic Route of C10H7F2N3O.They published the article 《(Z)-1-(2,4-Difluorophenyl)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one》 about this compound( cas:86404-63-9 ) in Acta Crystallographica, Section E: Structure Reports Online. Keywords: mol structure fluorophenyl triazolyl propenone; crystal structure fluorophenyl triazolyl propenone. We’ll tell you more about this compound (cas:86404-63-9).

In the title mol., C17H10F3N3O, the C=C bond connecting the triazole ring and 4-fluorophenyl groups adopts a Z conformation. The triazole ring forms dihedral angles of 15.3(1) and 63.5(1)°, with the 2,4-difluoro-substituted and 4-fluoro-substituted benzene rings, resp. The dihedral angle between the two benzene rings is 51.8(1)°. Crystallog. data and at. coordinates are given.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Hanke, Thomas; Dehm, Friederike; Liening, Stefanie; Popella, Sven-Desiderius; Maczewsky, Jonas; Pillong, Max; Kunze, Jens; Weinigel, Christina; Barz, Dagmar; Kaiser, Astrid; Wurglics, Mario; Laemmerhofer, Michael; Schneider, Gisbert; Sautebin, Lidia; Schubert-Zsilavecz, Manfred; Werz, Oliver published an article about the compound: 4-(4-Bromophenyl)-5-methylthiazol-2-amine( cas:65705-44-4,SMILESS:NC1=NC(C2=CC=C(Br)C=C2)=C(C)S1 ).SDS of cas: 65705-44-4. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:65705-44-4) through the article.

Dual inhibition of microsomal prostaglandin E2 synthase-1 (mPGES-1) and 5-lipoxygenase (5-LO) is currently pursued as potential pharmacol. strategy for treatment of inflammation and cancer. Here we present a series of 26 novel 2-aminothiazole-featured pirinixic acid derivatives as dual 5-LO/mPGES-1 inhibitors with improved potency (exemplified by compound 2-[(4-chloro-6-{[4-(naphthalen-2-yl)-1,3-thiazol-2-yl]-amino}-pyrimidin-2-yl)-sulfanyl]-octanoic acid (I) with IC50 = 0.3 and 0.4 μM, resp.) and bioactivity in vivo. Computational anal. presumes binding sites of I at the tip of the 5-LO catalytic domain and within a subpocket of the mPGES-1 active site. Compound I (10 μM) hardly suppressed cyclooxygenase (COX)-1/2 activities, failed to inhibit 12/15-LOs, and is devoid of radical scavenger properties. Finally, compound I reduced vascular permeability and inflammatory cell infiltration in a zymosan-induced mouse peritonitis model accompanied by impaired levels of cysteinyl-leukotrienes and prostaglandin E2. Together, 2-aminothiazole-featured pirinixic acids represent potent dual 5-LO/mPGES-1 inhibitors with an attractive pharmacol. profile as anti-inflammatory drugs.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Quality Control of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol. Author is Kesternich, Victor; Nelson-Gonzalez, Ronald; Perez-Fehrmann, Marcia; Cardenas, Alejandro; Brito, Ivan.

In the title compound, C10H9F2N3O, the dihedral angle between the mean planes of the triazole and benzene rings is 20.6 (2)°. In the crystal, mols. are linked by strong O-H··· N hydrogen bonds into chains with graph-set notation C(9) along [100]. Weak C-H···N and C-H···F interactions are also observed Crystallog. data are given.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 6-Methylnicotinic acid, is researched, Molecular C7H7NO2, CAS is 3222-47-7, about Solvent-Dependent Chemoselective and Stereoselective Approach to Synthesis of Spiro-γ-Lactams with Potent Anticancer Activity, the main research direction is spiro dihydropyrrole chromenopyrrole dione preparation antitumor.Reference of 6-Methylnicotinic acid.

Chemoselective approaches were developed for derivatizing diastereoselective chromanone spiro-γ-lactams through the Michael-type addition by using amide as a weak nucleophile to construct the spiro-carbon center under basic conditions. To expand the scope of this post-Ugi cascade reaction, a new series of oxidized chromone derivatives Iand II [R1 = H, Me, Cl, etc.; R2 = Ph, 2-thienyl, 1,3-benzodioxol-5-yl, etc.; R3 = 2,6-dimethylphenyl, 4-methoxyphenyl, 1-naphthyl, etc.] was synthesized by altering solvent from EtOH to DMF. Compounds II [R1 = H; R2 = 1,3-benzodioxol-5-yl, 4-nitrophenyl; R3 = 2,6-dimethylphenyl] which could be synthesized in one day, demonstrated comparable anticancer activities with legendary anticancer drug paclitaxel in the PANC and U87 cell lines. This methodol. offers a new approach to construct spiro-carbon centers with functionalized chromanones or chromones under mild reaction conditions.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Recommanded Product: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Design, synthesis, and biological evaluation of novel triazole derivatives as inhibitors of cytochrome P450 14α-demethylase. Author is Chai, Xiaoyun; Zhang, Jun; Hu, Honggang; Yu, Shichong; Sun, Qingyan; Dan, Zhigang; Jiang, Yuanying; Wu, Qiuye.

Based on the results of computational docking to the active site of the cytochrome P 450 14α-demethylase (CYP51), a series of 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-substituted-2-propanols I (R = H, 2-F, 2,4-Cl2, 4-MeO2C, PhO2C, etc.) as analogs of fluconazole were designed, synthesized, and evaluated as antifungal agents. The MIC80 values indicate that compounds I (R = H, 2-F, 4-Me, etc.) exhibited higher activity against nearly all fungi tested except Aspergillus fumigatus than fluconazole, while I (R = COOR1, R1 = Me, Et, iso-Pr, COOAr, etc.; Ar = Ph, 3-O2NC6H4, 4-ClC6H4, 2-MeO2CC6H4, etc.) showed no activity or only moderate activity against all fungi tested. Noticeably, the MIC value of I (R = H, 2-F, 4-Cl) is 64 times lower than that of fluconazole against Microsporum gypseum in vitro. And I (R = H, 2-F, CO2Et) showed 128 times higher activity (with the MIC80 value of 0.0039 μg/mL) than that of fluconazole against Candida albicans and also showed higher activity than that of the other pos. controls. Computational docking experiments indicated that the inhibition of CYP51 involves a coordination bond with iron of the heme group, the hydrophilic H-bonding region, the hydrophobic region, and the narrow hydrophobic cleft. In addition, the activity of the compounds would be enhanced when the side chains were shorter.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Discovery of quinolone derivatives as antimycobacterial agents, published in 2021, which mentions a compound: 3222-47-7, Name is 6-Methylnicotinic acid, Molecular C7H7NO2, HPLC of Formula: 3222-47-7.

In this report, a compound library was screened and identified compound I with antituberculosis activity and a minimal inhibitory concentration (MIC) against M. tuberculosis of 20μg mL-1. Structure optimization and the structure-activity relationship of 1 as the lead compound enabled the design and synthesis of a series of quinolone derivatives, e.g, II. These compounds were evaluated in vitro for anti-tubercular activity against the M. tuberculosis H37Rv strain. Among them, compounds III [n = 1; R = 3′,5′-dimethoxy-[1,1′-biphenyl], 4-(trifluoromethyl)phenyl, 6-(trifluoromethyl)pyridin-3-yl (IV)] exhibited MIC values in the range of 1.2-3μg mL-1 and showed excellent activity against the tested MDR-TB strain (MIC: 3, 2.9 and 0.9μg mL-1, resp.). All three compounds III were non-toxic toward A549 and Vero cells (>100 and >50μg mL-1, resp.). In addition, an antibacterial spectrum test carried out using compound (IV) showed that this compound specifically inhibits M. tuberculosis. These can serve as a new starting point for the development of anti-TB agents with therapeutic potential.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics