methyl(pyridin-3-ylmethyl)amine dihydrochloride

• ChemBase编号: 76087
• 分子式: C7H12Cl2N2
• 平均质量: 195.08958
• 单一同位素质量: 194.03775375
• SMILES: n1cccc(c1)CNC.Cl.Cl
• Canonical SMILES: CNCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C7H10N2.2ClH/c1-8-5-7-3-2-4-9-6-7;;/h2-4,6,8H,5H2,1H3;2*1H
• InChIKey: GFYIOWAZURZNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl)amine dihydrochloride
• IUPAC传统名: N-methyl-3-pyridylmethylamine dihydrochloride
• 别名: methylpyridin-3-ylmethylamine dihydrochloride

登记号

• MDL号: MFCD00777860
• PubChem SID: 162041005
• PubChem CID: 17749871

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8059926
• LogD (pH = 7.4): -1.5001582
• Log P: 0.31392223
• 摩尔折射率: 37.1491 cm^3
• 极化性: 14.650284 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true