3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

• ChemBase编号: 164693
• 分子式: C16H13ClF3N5O
• 平均质量: 383.7555296
• 单一同位素质量: 383.0760724
• SMILES: C(C(C(c1ncnc(c1F)Cl)C)(c1c(cc(cc1)F)F)O)n1cncn1
• Canonical SMILES: Fc1ccc(c(c1)F)C(C(c1ncnc(c1F)Cl)C)(Cn1cncn1)O
• InChI: InChI=1S/C16H13ClF3N5O/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19/h2-4,6-9,26H,5H2,1H3
• InChIKey: BQDLXFABVRRDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC传统名: 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• 别名: 6-Chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol; rac-6-Chloro Voriconazole

登记号

• CAS号: 188416-35-5
• PubChem SID: 162258828
• PubChem CID: 11036392

理论计算性质

• Acid pKa: 12.698382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.647021
• LogD (pH = 7.4): 2.6472492
• Log P: 2.6472545
• 摩尔折射率: 101.1441 cm^3
• 极化性: 32.789257 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 183-187°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C424200

An achiral intermediate of Voriconazole (V760000).

参考文献

• Ferretti, R., et al.: Chromatographia, 47, 649 (1998)