5-cyano-6-hydroxy-4-methylpyridine-3-carboxylic acid

• ChemBase编号: 61176
• 分子式: C8H6N2O3
• 平均质量: 178.14484
• 单一同位素质量: 178.03784206
• SMILES: c1(c(c(c(nc1)O)C#N)C)C(=O)O
• Canonical SMILES: N#Cc1c(O)ncc(c1C)C(=O)O
• InChI: InChI=1S/C8H6N2O3/c1-4-5(2-9)7(11)10-3-6(4)8(12)13/h3H,1H3,(H,10,11)(H,12,13)
• InChIKey: MPDUSZMEFYFEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-6-hydroxy-4-methylpyridine-3-carboxylic acid
• IUPAC传统名: 5-cyano-6-hydroxy-4-methylpyridine-3-carboxylic acid
• 别名: 5-Cyano-6-hydroxy-4-methylnicotinic acid

登记号

• MDL号: MFCD18917039
• PubChem SID: 162026917
• PubChem CID: 56698902

理论计算性质

• Acid pKa: 3.5629404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8575419
• LogD (pH = 7.4): -2.2825234
• Log P: 1.0735661
• 摩尔折射率: 44.2145 cm^3
• 极化性: 16.082985 Å^3
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false