2-(chloromethyl)-6-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 308256
• 分子式: C11H10ClNO
• 平均质量: 207.6562
• 单一同位素质量: 207.04509163
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C)CCl
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C11H10ClNO/c1-7-2-3-10-9(4-7)11(14)5-8(6-12)13-10/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: IEVBJWGWJUUPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-6-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-(chloromethyl)-6-methyl-1H-quinolin-4-one
• 别名: 2-(chloromethyl)-6-methyl-4(1H)-quinolinone

登记号

• CAS号: 946755-45-9
• MDL号: MFCD11053942

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9730968
• LogD (pH = 7.4): 2.9723768
• Log P: 2.973106
• 摩尔折射率: 60.4737 cm^3
• 极化性: 21.497057 Å^3
• 极化表面积: 29.1 Å^2