4-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase编号: 814828
• 分子式: C7H4F3NO3
• 平均质量: 207.1067696
• 单一同位素质量: 207.01432765
• SMILES: OC(=O)c1c(cc(nc1)C(F)(F)F)O
• Canonical SMILES: OC(=O)c1cnc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)5-1-4(12)3(2-11-5)6(13)14/h1-2H,(H,11,12)(H,13,14)
• InChIKey: QCVVDMURRBDYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
• 别名: 4-hydroxy-6-(trifluoromethyl)nicotinic acid

登记号

• CAS号: 1060810-79-8

理论计算性质

• Acid pKa: 3.4588215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.008167335
• LogD (pH = 7.4): -1.3640486
• Log P: 2.0232897
• 摩尔折射率: 38.7399 cm^3
• 极化性: 14.034768 Å^3
• 极化表面积: 70.42 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%