2-(6-chloro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid

• ChemBase编号: 123443
• 分子式: C12H10ClNO3
• 平均质量: 251.6657
• 单一同位素质量: 251.03492087
• SMILES: n1(c2c(c(=O)cc1C)cc(cc2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)cc(=O)c2c1ccc(c2)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-7-4-11(15)9-5-8(13)2-3-10(9)14(7)6-12(16)17/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: NZBXABRXIOXPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid
• IUPAC传统名: (6-chloro-2-methyl-4-oxoquinolin-1-yl)acetic acid
• 别名: 2-(6-chloro-2-methyl-4-oxoquinolin-1(4H)-yl)acetic acid

登记号

• PubChem SID: 162217796
• PubChem CID: 33779119

理论计算性质

• Acid pKa: 3.7593784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.328472
• LogD (pH = 7.4): -1.2106284
• Log P: 2.069963
• 摩尔折射率: 65.962 cm^3
• 极化性: 24.04025 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true