2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase编号: 807155
• 分子式: C9H8F3NO2
• 平均质量: 219.1605296
• 单一同位素质量: 219.05071316
• SMILES: OC(=O)c1c(cc(nc1C)C)C(F)(F)F
• Canonical SMILES: Cc1nc(C)c(c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H8F3NO2/c1-4-3-6(9(10,11)12)7(8(14)15)5(2)13-4/h3H,1-2H3,(H,14,15)
• InChIKey: XQMCRKOAMCPODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
• 别名: 2,6-DIMETHYL-4-TRIFLUOROMETHYL-NICOTINIC ACID

理论计算性质

• Acid pKa: 1.9208435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5746046
• LogD (pH = 7.4): -1.4794285
• Log P: -0.51613426
• 摩尔折射率: 46.314 cm^3
• 极化性: 16.692778 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%