7-(3-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase编号: 60745
• 分子式: C17H15NO4
• 平均质量: 297.3053
• 单一同位素质量: 297.10010797
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)C1CC(=O)c2c(C1)[nH]c(=O)c(c2)C(=O)O
• InChI: InChI=1S/C17H15NO4/c1-9-3-2-4-10(5-9)11-6-14-12(15(19)7-11)8-13(17(21)22)16(20)18-14/h2-5,8,11H,6-7H2,1H3,(H,18,20)(H,21,22)
• InChIKey: BQHVUWPWPPZONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC传统名: 7-(3-methylphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
• 别名: 7-(3-Methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

登记号

• MDL号: MFCD09785547
• PubChem SID: 162026486
• PubChem CID: 17036321

理论计算性质

• Acid pKa: 3.848299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16430151
• LogD (pH = 7.4): -1.4197918
• Log P: 1.8198652
• 摩尔折射率: 81.9215 cm^3
• 极化性: 30.3842 Å^3
• 极化表面积: 83.47 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