1,6,8-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 124844
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: c1(c(=O)c2c(n(c1)C)c(cc(c2)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)c(cn2C)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-7-4-8(2)11-9(5-7)12(15)10(13(16)17)6-14(11)3/h4-6H,1-3H3,(H,16,17)
• InChIKey: MTFWFBGIIMPBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6,8-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1,6,8-trimethyl-4-oxoquinoline-3-carboxylic acid
• 别名: 1,6,8-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 162219197
• PubChem CID: 720019

理论计算性质

• Acid pKa: 6.344863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3419108
• LogD (pH = 7.4): 1.3095886
• Log P: 2.3999481
• 摩尔折射率: 65.4102 cm^3
• 极化性: 23.807684 Å^3
• 极化表面积: 57.61 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

• 分类: Derivatives & analogs of Natural Compounds