4-hydroxy-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid

• ChemBase编号: 12585
• 分子式: C15H15NO4
• 平均质量: 273.2839
• 单一同位素质量: 273.10010797
• SMILES: c1(ccc2c(c1)c(c(c(n2)C)CCC(=O)C)O)C(=O)O
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1O)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H15NO4/c1-8(17)3-5-11-9(2)16-13-6-4-10(15(19)20)7-12(13)14(11)18/h4,6-7H,3,5H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: UAHKBKSXZCDVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid
• IUPAC传统名: 4-hydroxy-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid
• 别名: 4-Hydroxy-2-methyl-3-(3-oxo-butyl)-quinoline-6-carboxylic acid

登记号

• MDL号: MFCD01143180
• PubChem SID: 160975892
• PubChem CID: 790313

理论计算性质

• Acid pKa: 4.1333337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57775426
• LogD (pH = 7.4): -1.0933927
• Log P: 1.7760372
• 摩尔折射率: 73.2676 cm^3
• 极化性: 29.071495 Å^3
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 4
• 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