methyl(quinolin-8-ylmethyl)amine dihydrate dihydrochloride

• ChemBase编号: 310307
• 分子式: C11H18Cl2N2O2
• 平均质量: 281.17882
• 单一同位素质量: 280.07453319
• SMILES: c12c(CNC)cccc2cccn1.Cl.Cl.O.O
• Canonical SMILES: CNCc1cccc2c1nccc2.O.O.Cl.Cl
• InChI: InChI=1S/C11H12N2.2ClH.2H2O/c1-12-8-10-5-2-4-9-6-3-7-13-11(9)10;;;;/h2-7,12H,8H2,1H3;2*1H;2*1H2
• InChIKey: VAHFDZSVAWQHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-8-ylmethyl)amine dihydrate dihydrochloride
• IUPAC传统名: methyl(quinolin-8-ylmethyl)amine dihydrate dihydrochloride
• 别名: N-methyl-1-(8-quinolinyl)methanamine dihydrochloride dihydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5107708
• LogD (pH = 7.4): -0.59113526
• Log P: 1.6892493
• 摩尔折射率: 53.2273 cm^3
• 极化性: 22.272705 Å^3
• 极化表面积: 24.92 Å^2