methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine dihydrochloride

• ChemBase编号: 143850
• 分子式: C8H17Cl2N3
• 平均质量: 226.14668
• 单一同位素质量: 225.07995292
• SMILES: CNCCCc1nccn1C.Cl.Cl
• Canonical SMILES: CNCCCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-9-5-3-4-8-10-6-7-11(8)2;;/h6-7,9H,3-5H2,1-2H3;2*1H
• InChIKey: VWNIZJWAHDKRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine dihydrochloride
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl]amine dihydrochloride
• 别名: N-Methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine dihydrochloride

登记号

• MDL号: MFCD09864378
• PubChem SID: 162238067
• PubChem CID: 47000755

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.9279468
• LogD (pH = 7.4): -2.5856109
• Log P: 0.23564108
• 摩尔折射率: 45.9389 cm^3
• 极化性: 17.71717 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H17Cl2N3

详细说明

Sigma Aldrich - CBR00657

Other Notes
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