Category: Triazoles

SDS of cas: 86404-63-9. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Method development and validation study for quantitative determination of genotoxic impurity and its precursor in fluconazole sample by liquid chromatography-tandem mass spectrometry. Author is Rao, K. L. Narasimha; Devanna, N.; Reddy, K. V. N. Suresh.

Objective: The objective of this work is method development and validation study for quant. determination of 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole, a genotoxic impurity and its precursor in a fluconazole drug sample by liquid chromatog.-tandem mass spectrometry. Methods: LC-MS/MS anal. of these impurities was performed on Hypersil BDS C18 (100 mm x 4.0 mm, 3 μm) column. 5 mmol ammonium acetate and acetonitrile in the ratio of 65:35 (volume/volume) was used as the mobile phase with a flow rate of 0.4 mL/min. The developed method was accomplished with a short run time of 10 min. Triple quadrupole mass detector coupled with pos. electrospray ionization was used for the quantification of genotoxic impurities in multiple reaction monitoring (MRM). Results: The method was validated as per International Conference on Harmonization (ICH) guidelines. The method was linear in the range of 0.30 μg/g to 11.37 μg/g for impurity A and 0.30 μg/g to 11.34 μg/g for impurity B with a correlation coefficient of 0.999. The accuracy of the method was in the range of 98.25 % to 100.53 % for both impurities. Conclusion: A specific, selective, highly sensitive and more accurate anal. method using LC-MS/MS coupled with pos. electrospray ionization has been developed for the quantification of genotoxic impurity (1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole) and its precursor (1-(2,4-difluorophenyl)-2-[1,2,4]triazol-1-yl-ethanone) at 0.3 μg/g with respect to the 5.0 mg/mL of fluconazole.

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

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone( cas:86404-63-9 ) is researched.Recommanded Product: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone.Wan, Kun; Fang, Bo; Wang, Guang Zhou; Zhou, Cheng He published the article 《2-Bromo-2-(5-bromo-1H-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)ethanone》 about this compound( cas:86404-63-9 ) in Acta Crystallographica, Section E: Structure Reports Online. Keywords: bromo bromotriazolyl difluorophenylethanone crystal structure; mol structure bromobromotriazolyl difluorophenylethanone; weak hydrogen bond bromobromotriazolyldifluorophenylethanone. Let’s learn more about this compound (cas:86404-63-9).

In the title compound, C10H5Br2F2N3O, the mean planes of the benzene and triazole rings form a dihedral angle of 84.86 (2)°. In the crystal structure, weak intermol. C-H…O hydrogen bonds link mols. into extended chains propagating along the c axis. Crystallog. data are given.

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

Safety of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Optimization and study on the synthesis of fluconazole. Author is Wu, Chunli; Li, Xing; Shi, Xiufang; Shi, Yuntao; Wang, Minglin.

An improved process for the preparation of fluconazole is described. 1,3-Difluorobenzene underwent Friedel-Crafts acetylation with chloroacetyl chloride without solvent to give 2,4-difluorophenylacetyl chloride in 98% yield. This chloride was substituted with 1H-1,2,4-triazole in refluxing toluene in the presence of sodium bicarbonate, leading to 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone in 71% yield. Finally, one-pot Corey-Chaykovsky reaction of the carbonyl with Me3SOI followed by ring-opening with 1H-1,2,4-triazole to afford fluconazole in 76% yield.

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

Application of 3222-47-7. 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: 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. Author is Lei, Jie; He, Liu-Jun; Tang, Dian-Yong; Wen, Jingyuan; Yan, Wei; Li, Hong-yu; Chen, Zhong-Zhu; Xu, Zhi-Gang.

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

Pullen, Frank S.; Swanson, Alistair G.; Newman, Michael J.; Richards, Don S. published the article 《’Online’ liquid chromatography/nuclear magnetic resonance mass spectrometry – a powerful spectroscopic tool for the analysis of mixtures of pharmaceutical interest》. Keywords: pharmaceutical analysis chromatog NMR mass spectrometry.They researched the compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone( cas:86404-63-9 ).Application In Synthesis of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:86404-63-9) here.

Liquid chromatog. (LC), simultaneously coupled with both NMR and mass spectrometry (MS) ‘online’ is a powerful structural tool and has a potentially vast range of uses within the pharmaceutical industry. Data from a mixture of fluconazole and related triazoles were obtained from an LC/NMR-MS system developed ‘inhouse’, demonstrating the power of this novel anal. approach.

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

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. 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 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-substituted benzylamino-2-propanols.Computed Properties of C10H7F2N3O.

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 benzylamino-2-propanols, e.g., I, as analogs of fluconazole were designed, synthesized, and evaluated as antifungal agents. Results of preliminary antifungal tests against eight human pathogenic fungi in vitro showed that all the title compounds exhibited excellent activities with broad spectrum.

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

Rao, K. L. Narasimha; Devanna, N.; Reddy, K. V. N. Suresh published an article about the compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone( cas:86404-63-9,SMILESS:FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1 ).Category: triazoles. 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:86404-63-9) through the article.

Objective: The objective of this work is method development and validation study for quant. determination of 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole, a genotoxic impurity and its precursor in a fluconazole drug sample by liquid chromatog.-tandem mass spectrometry. Methods: LC-MS/MS anal. of these impurities was performed on Hypersil BDS C18 (100 mm x 4.0 mm, 3 μm) column. 5 mmol ammonium acetate and acetonitrile in the ratio of 65:35 (volume/volume) was used as the mobile phase with a flow rate of 0.4 mL/min. The developed method was accomplished with a short run time of 10 min. Triple quadrupole mass detector coupled with pos. electrospray ionization was used for the quantification of genotoxic impurities in multiple reaction monitoring (MRM). Results: The method was validated as per International Conference on Harmonization (ICH) guidelines. The method was linear in the range of 0.30 μg/g to 11.37 μg/g for impurity A and 0.30 μg/g to 11.34 μg/g for impurity B with a correlation coefficient of 0.999. The accuracy of the method was in the range of 98.25 % to 100.53 % for both impurities. Conclusion: A specific, selective, highly sensitive and more accurate anal. method using LC-MS/MS coupled with pos. electrospray ionization has been developed for the quantification of genotoxic impurity (1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole) and its precursor (1-(2,4-difluorophenyl)-2-[1,2,4]triazol-1-yl-ethanone) at 0.3 μg/g with respect to the 5.0 mg/mL of fluconazole.

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

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone(SMILESS: FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1,cas:86404-63-9) is researched.Related Products of 1762-34-1. The article 《Process Development of Voriconazole: A Novel Broad-Spectrum Triazole Antifungal Agent》 in relation to this compound, is published in Organic Process Research & Development. Let’s take a look at the latest research on this compound (cas:86404-63-9).

In the synthesis of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol (voriconazole), the relative stereochem. is set in the addition of a 4-(1-metalloethyl)-5-fluoropyrimidine derivative to 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-ethanone. The diastereocontrol of this reaction has been examined by variation of pyrimidine substitution pattern and by changes in the metalation and reaction conditions. Excellent diastereoselection (12:1) is obtained using an organozinc derivative of 6-(1-bromoethyl)-4-chloro-5-fluoropyrimidine. After removal of the chlorine from the pyrimidine ring, the absolute stereochem. of voriconazole is established via a diastereomeric salt resolution process using (1R)-10-camphorsulfonic acid. Synthetic routes to the pyrimidine partner have also been evaluated. The initial six-step development route from 5-fluorouracil has been superseded by a four-step synthesis involving fluorination of Me 3-oxopentanoate and cyclization with formamidine acetate.

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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 Catalytic enantioselective pyridine N-oxidation, the main research direction is enantioenriched pyridine enantioselective oxidation peptide catalyst chirality desymmetrization; peptide coupling solution solid phase synthesis crystal structure; oxidation reaction mechanism hydrogen bond solvent effect safety; Loratadine Varenicline synthesis crystal structure.Safety of 6-Methylnicotinic acid.

The catalytic, enantioselective N-oxidation of substituted pyridines is described. The approach is predicated on a biomol.-inspired catalytic cycle wherein high levels of asym. induction are provided by aspartic-acid-containing peptides as the aspartyl side chain shuttles between free acid and peracid forms. Desymmetrizations of bis(pyridine) substrates bearing a remote pro-stereogenic center substituted with a group capable of hydrogen bonding to the catalyst are demonstrated. Our approach presents a new entry into chiral pyridine frameworks in a heterocycle-rich mol. environment. Representative functionalizations of the enantioenriched pyridine N-oxides further document the utility of this approach. Demonstration of the asym. N-oxidation in two venerable drug-like scaffolds, Loratadine and Varenicline, show the likely generality of the method for highly variable and distinct chiral environments, while also revealing that the approach is applicable to both pyridines and 1,4-pyrazines.

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

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 5-Chloro-6-methylpyrazine-2-carboxylic acid, is researched, Molecular C6H5ClN2O2, CAS is 188781-36-4, about Corrigendum: MPX-004 and MPX-007: new pharmacological tools to study the physiology of NMDA receptors containing the GluN2A subunit [Erratum to document cited in CA168:122429].Application of 188781-36-4.

There is an error in affiliation 1 for authors Robert A. Volkmann, Christopher M. Fanger, David R. Anderson, Frank S. Menniti. Affiliation 1 should be: Mnemosyne Pharmaceuticals, Inc. (now Luc Therapeutics) 400 Technol. Square, Cambridge, MA 02139, United States of America

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