2-(dimethylamino)-4-oxo-1,4-dihydroquinoline-3-carbaldehyde

• ChemBase编号: 310500
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: c1(c([nH]c2c(c1=O)cccc2)N(C)C)C=O
• Canonical SMILES: O=Cc1c([nH]c2c(c1=O)cccc2)N(C)C
• InChI: InChI=1S/C12H12N2O2/c1-14(2)12-9(7-15)11(16)8-5-3-4-6-10(8)13-12/h3-7H,1-2H3,(H,13,16)
• InChIKey: RUVIGHZMOYVNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-oxo-1,4-dihydroquinoline-3-carbaldehyde
• IUPAC传统名: 2-(dimethylamino)-4-oxo-1H-quinoline-3-carbaldehyde
• 别名: 2-(dimethylamino)-4-oxo-1,4-dihydroquinoline-3-carbaldehyde

登记号

• CAS号: 172753-42-3
• MDL号: MFCD20502955

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6893173
• LogD (pH = 7.4): 1.4753333
• Log P: 1.6929858
• 摩尔折射率: 73.1729 cm^3
• 极化性: 22.804892 Å^3
• 极化表面积: 49.41 Å^2