2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

• ChemBase编号: 164160
• 分子式: C13H11ClF3NO
• 平均质量: 289.6807496
• 单一同位素质量: 289.04812632
• SMILES: c1(ccc(c(c1)C(O)(C#CC1CC1)C(F)(F)F)N)Cl
• Canonical SMILES: OC(C(F)(F)F)(c1cc(Cl)ccc1N)C#CC1CC1
• InChI: InChI=1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2
• InChIKey: KEMUGFRERPPUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
• IUPAC传统名: 2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
• 别名: (αR)-2-Amino-5-chloro-α-(2-cyclopropylethynyl)-α-(trifluoromethyl)benzenemethanol; (R)-5-Chloro-α-(cyclopropylethynyl)-2-amino-α-(trifluoromethyl) benzenemethanol

登记号

• CAS号: 927812-33-7
• PubChem SID: 162258295
• PubChem CID: 9838935

理论计算性质

• Acid pKa: 8.974431
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2516913
• LogD (pH = 7.4): 3.2406118
• Log P: 3.2520218
• 摩尔折射率: 67.8174 cm^3
• 极化性: 24.400015 Å^3
• 极化表面积: 46.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 133-135°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C365138

Efavirenz (E425000) impurity.

参考文献

• Young, S., et al.: Antimicrob. Agents Chemother., 39, 2602 (1995)
• Montgomery, E., et al.: J. Pharm. Biomed. Anal., 25, 267 (1995)
• Maurin, M., et al.: Pharm. Res., 19, 517 (1995)