2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propane-1,2-diol

• ChemBase编号: 167457
• 分子式: C11H11F2N3O2
• 平均质量: 255.2207464
• 单一同位素质量: 255.08193305
• SMILES: n1cncn1CC(c1ccc(cc1F)F)(O)CO
• Canonical SMILES: OCC(c1ccc(cc1F)F)(Cn1cncn1)O
• InChI: InChI=1S/C11H11F2N3O2/c12-8-1-2-9(10(13)3-8)11(18,5-17)4-16-7-14-6-15-16/h1-3,6-7,17-18H,4-5H2
• InChIKey: BZYVJTMKMDGJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propane-1,2-diol
• IUPAC传统名: 2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
• 别名: Fluconazole Diol Impurity; 2-(2,4-Difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)-1,2-propanediol

登记号

• CAS号: 118689-07-9
• PubChem SID: 162261590
• PubChem CID: 10988840

理论计算性质

• Acid pKa: 12.467198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3275647
• LogD (pH = 7.4): 0.32778835
• Log P: 0.32779497
• 摩尔折射率: 71.3253 cm^3
• 极化性: 22.093895 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - D446080

2-(2,4-Difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)-1,2-propanediol is a diol impurity of the antifungal agent Fluconazole (F421000).

参考文献

• Dongre, V.G. et al.: J. Pharmac. Biomed. Anal., 42, 334 (2006):