4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 120313
• 分子式: C11H9NO4
• 平均质量: 219.19346
• 单一同位素质量: 219.05315777
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C11H9NO4/c1-12-7-5-3-2-4-6(7)9(13)8(10(12)14)11(15)16/h2-5,13H,1H3,(H,15,16)
• InChIKey: RDXOTRDYNZHUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylic acid
• 别名: 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 162214666
• PubChem CID: 54691288

理论计算性质

• Acid pKa: 3.265502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9235718
• LogD (pH = 7.4): -3.3401363
• Log P: 0.2949046
• 摩尔折射率: 56.3617 cm^3
• 极化性: 21.02322 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds