2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylic acid

• ChemBase编号: 31054
• 分子式: C11H9NO3
• 平均质量: 203.19406
• 单一同位素质量: 203.05824315
• SMILES: c12c(C(=O)O)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C11H9NO3/c1-6-5-9(13)7-3-2-4-8(11(14)15)10(7)12-6/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: XLMDCSSVRUUIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylic acid
• IUPAC传统名: 2-methyl-4-oxo-1H-quinoline-8-carboxylic acid
• 别名: 2-Methyl-4-oxo-1,4-dihydro-quinoline-8-carboxylic acid; 2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylic acid

登记号

• CAS号: 384364-07-2
• MDL号: MFCD03808172; MFCD03266238
• PubChem SID: 160994361
• PubChem CID: 905570

理论计算性质

• Acid pKa: 3.5567992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12742151
• LogD (pH = 7.4): -1.5480855
• Log P: 1.8095856
• 摩尔折射率: 58.094 cm^3
• 极化性: 20.265007 Å^3
• 极化表面积: 66.4 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds