4-(hydroxymethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 30056
• 分子式: C8H9NO4
• 平均质量: 183.16136
• 单一同位素质量: 183.05315777
• SMILES: c1(c(=O)[nH]c(cc1CO)C)C(=O)O
• Canonical SMILES: Cc1cc(CO)c(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C8H9NO4/c1-4-2-5(3-10)6(8(12)13)7(11)9-4/h2,10H,3H2,1H3,(H,9,11)(H,12,13)
• InChIKey: GULJVXYSRVVACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid
• 别名: 4-Hydroxymethyl-6-methyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid

登记号

• MDL号: MFCD00490288
• PubChem SID: 160993363
• PubChem CID: 3118866

理论计算性质

• Acid pKa: 3.8839889
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8523643
• LogD (pH = 7.4): -4.453088
• Log P: -1.2312322
• 摩尔折射率: 45.9954 cm^3
• 极化性: 16.723381 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 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