2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid hydrate

• ChemBase编号: 310257
• 分子式: C11H8F3NO3S
• 平均质量: 291.2463296
• 单一同位素质量: 291.01769878
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)O.O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F.O
• InChI: InChI=1S/C11H6F3NO2S.H2O/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17;/h1-5H,(H,16,17);1H2
• InChIKey: NYMMKWJXRDAUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid hydrate
• IUPAC传统名: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid hydrate
• 别名: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid hydrate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.276672
• LogD (pH = 7.4): 0.1282342
• Log P: 3.5780907
• 摩尔折射率: 69.2259 cm^3
• 极化性: 22.022572 Å^3
• 极化表面积: 50.19 Å^2