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

• ChemBase编号: 94516
• 分子式: C12H8F3NO3S
• 平均质量: 303.2570296
• 单一同位素质量: 303.01769878
• SMILES: s1c(c(c2ccc(cc2)OC(F)(F)F)nc1C)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)c1ccc(cc1)OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H8F3NO3S/c1-6-16-9(10(20-6)11(17)18)7-2-4-8(5-3-7)19-12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: MPIPDDSPJIASBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08458050
• PubChem SID: 162081170
• PubChem CID: 26985206

理论计算性质

• Acid pKa: 3.237749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7633159
• LogD (pH = 7.4): 0.5699114
• Log P: 4.009313
• 摩尔折射率: 60.5819 cm^3
• 极化性: 25.128487 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true