(1-ethyl-1H-imidazol-5-yl)methanamine dihydrochloride

• ChemBase编号: 143710
• 分子式: C6H13Cl2N3
• 平均质量: 198.09352
• 单一同位素质量: 197.04865279
• SMILES: CCn1cncc1CN.Cl.Cl
• Canonical SMILES: NCc1cncn1CC.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-2-9-5-8-4-6(9)3-7;;/h4-5H,2-3,7H2,1H3;2*1H
• InChIKey: JQXXUBCHSZSDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-1H-imidazol-5-yl)methanamine dihydrochloride
• IUPAC传统名: (3-ethylimidazol-4-yl)methanamine dihydrochloride
• 别名: 1-(1-Ethyl-1H-imidazol-5-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD09864332
• PubChem SID: 162237927
• PubChem CID: 53398801

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.4773397
• LogD (pH = 7.4): -1.8360146
• Log P: -0.5189706
• 摩尔折射率: 37.009 cm^3
• 极化性: 14.106598 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H13Cl2N3

详细说明

Sigma Aldrich - CBR00645

Other Notes
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