2-carboxy-4-hydroxy-3-methylpyridin-1-ium-1-olate

• ChemBase编号: 170886
• 分子式: C7H7NO4
• 平均质量: 169.13478
• 单一同位素质量: 169.03750771
• SMILES: c1c[n+](c(c(c1O)C)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1[n+]([O-])ccc(c1C)O
• InChI: InChI=1S/C7H7NO4/c1-4-5(9)2-3-8(12)6(4)7(10)11/h2-3,9H,1H3,(H,10,11)
• InChIKey: GGHDVZGTJBBPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-carboxy-4-hydroxy-3-methylpyridin-1-ium-1-olate
• IUPAC传统名: 2-carboxy-4-hydroxy-3-methylpyridin-1-ium-1-olate
• 别名: 4-Hydroxy-3-methyl-2-pyridinecarboxylic Acid 1-Oxide; 4-Hydroxy-3-methyl-2-picolinic Acid 1-Oxide

登记号

• PubChem SID: 164226796
• PubChem CID: 71749180

理论计算性质

• Acid pKa: -3.8886101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7296212
• LogD (pH = 7.4): -3.7891722
• Log P: -3.0911264
• 摩尔折射率: 41.7149 cm^3
• 极化性: 14.767334 Å^3
• 极化表面积: 82.99 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
• 外观: Off-White Solid