[1-(2-methylpropyl)-1H-imidazol-5-yl]methanamine dihydrochloride

• ChemBase编号: 143738
• 分子式: C8H17Cl2N3
• 平均质量: 226.14668
• 单一同位素质量: 225.07995292
• SMILES: CC(C)Cn1cncc1CN.Cl.Cl
• Canonical SMILES: NCc1cncn1CC(C)C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-7(2)5-11-6-10-4-8(11)3-9;;/h4,6-7H,3,5,9H2,1-2H3;2*1H
• InChIKey: VBKXCEYWEHQXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methylpropyl)-1H-imidazol-5-yl]methanamine dihydrochloride
• IUPAC传统名: [3-(2-methylpropyl)imidazol-4-yl]methanamine dihydrochloride
• 别名: 1-(1-Isobutyl-1H-imidazol-5-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD09864333
• PubChem SID: 162237955
• PubChem CID: 47000718

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5890684
• LogD (pH = 7.4): -0.94808024
• Log P: 0.36852458
• 摩尔折射率: 46.0046 cm^3
• 极化性: 17.792528 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3
• 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 - CBR00646

Other Notes
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