2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 94514
• 分子式: C12H8F3NO2S
• 平均质量: 287.2576296
• 单一同位素质量: 287.02278416
• SMILES: s1c(nc(c1C(=O)O)c1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: Cc1sc(c(n1)c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H8F3NO2S/c1-6-16-9(10(19-6)11(17)18)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: BFZXIRRFPCMCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• 别名: 2-Methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

登记号

• MDL号: MFCD08458048
• PubChem SID: 162081168
• PubChem CID: 26985201

理论计算性质

• Acid pKa: 3.2366855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2090579
• LogD (pH = 7.4): 0.016450837
• Log P: 3.45605
• 摩尔折射率: 63.4853 cm^3
• 极化性: 24.350885 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true