methyl 2-hydroxy-6-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase编号: 814827
• 分子式: C8H6F3NO3
• 平均质量: 221.1333496
• 单一同位素质量: 221.02997772
• SMILES: O(C(=O)c1cc(nc(c1)C(F)(F)F)O)C
• Canonical SMILES: COC(=O)c1cc(O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-15-7(14)4-2-5(8(9,10)11)12-6(13)3-4/h2-3H,1H3,(H,12,13)
• InChIKey: HLCFSNOWINLKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-6-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC传统名: methyl 2-hydroxy-6-(trifluoromethyl)pyridine-4-carboxylate
• 别名: methyl 2-hydroxy-6-(trifluoromethyl)isonicotinate

登记号

• CAS号: 1060810-77-6

理论计算性质

• Acid pKa: 10.493777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.313637
• LogD (pH = 7.4): 2.3132966
• Log P: 2.3136413
• 摩尔折射率: 43.8225 cm^3
• 极化性: 16.001017 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%