6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase编号: 100996
• 分子式: C17H11F3N2O2S
• 平均质量: 364.3416496
• 单一同位素质量: 364.04933326
• SMILES: c1(nc(cs1)c1ccccc1)c1cc(c(nc1C)C(F)(F)F)C(=O)O
• Canonical SMILES: Cc1nc(c(cc1c1scc(n1)c1ccccc1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C17H11F3N2O2S/c1-9-11(7-12(16(23)24)14(21-9)17(18,19)20)15-22-13(8-25-15)10-5-3-2-4-6-10/h2-8H,1H3,(H,23,24)
• InChIKey: AXBBYZUKIKQBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
• 别名: 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)nicotinic acid

登记号

• CAS号: 651004-85-2
• MDL号: MFCD01312061
• PubChem SID: 162087863
• PubChem CID: 2795963

理论计算性质

• Acid pKa: 3.6216562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6479452
• LogD (pH = 7.4): 1.1886008
• Log P: 4.524864
• 摩尔折射率: 96.4247 cm^3
• 极化性: 33.57444 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%