4-hydroxy-3-methylpyridine-2-carboxylic acid

• ChemBase编号: 170885
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: c1cnc(c(c1O)C)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1C)O
• InChI: InChI=1S/C7H7NO3/c1-4-5(9)2-3-8-6(4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: VPBDBXNKSJRYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methylpyridine-2-carboxylic acid
• IUPAC传统名: 4-hydroxy-3-methylpyridine-2-carboxylic acid
• 别名: 4-Hydroxy-3-methyl-2-pyridinecarboxylic Acid; 4-Hydroxy-3-methyl-2-picolinic Acid

登记号

• PubChem SID: 164226795
• PubChem CID: 56605298

理论计算性质

• Acid pKa: 0.7857861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79562855
• LogD (pH = 7.4): -2.112507
• Log P: -0.56780934
• 摩尔折射率: 37.8074 cm^3
• 极化性: 14.215048 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid