6-hydroxy-2-methylpyridine-3-carboxylic acid

• ChemBase编号: 241544
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: c1(c(nc(cc1)O)C)C(=O)O
• Canonical SMILES: Oc1ccc(c(n1)C)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4-5(7(10)11)2-3-6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: AHBQPFRWFDTJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2-methylpyridine-3-carboxylic acid
• IUPAC传统名: 6-hydroxy-2-methylpyridine-3-carboxylic acid
• 别名: 6-hydroxy-2-methylpyridine-3-carboxylic acid; 6-HYDROXY-2-METHYLNICOTINIC ACID

登记号

• CAS号: 66909-37-3
• MDL号: MFCD09881218
• PubChem SID: 164297454
• PubChem CID: 12387739

理论计算性质

• Acid pKa: 3.6171749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0674399
• LogD (pH = 7.4): -2.5102348
• Log P: 0.8354187
• 摩尔折射率: 38.0432 cm^3
• 极化性: 14.21367 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

• 熔点: 329 - 331°C
• 疏水性(logP): 1.337

产品相关信息

• 纯度: 95%; 98%