5-(chloromethyl)-1-(2-methylpropyl)-1H-imidazole hydrochloride

• ChemBase编号: 144097
• 分子式: C8H14Cl2N2
• 平均质量: 209.11616
• 单一同位素质量: 208.05340382
• SMILES: CC(C)Cn1cncc1CCl.Cl
• Canonical SMILES: ClCc1cncn1CC(C)C.Cl
• InChI: InChI=1S/C8H13ClN2.ClH/c1-7(2)5-11-6-10-4-8(11)3-9;/h4,6-7H,3,5H2,1-2H3;1H
• InChIKey: NRAKNQNFNBGTGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-1-(2-methylpropyl)-1H-imidazole hydrochloride
• IUPAC传统名: 5-(chloromethyl)-1-(2-methylpropyl)imidazole hydrochloride
• 别名: 5-(Chloromethyl)-1-isobutyl-1H-imidazole hydrochloride

登记号

• MDL号: MFCD13186220
• PubChem SID: 162238314
• PubChem CID: 18670909

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3549353
• LogD (pH = 7.4): 1.7975421
• Log P: 1.8299983
• 摩尔折射率: 47.3981 cm^3
• 极化性: 18.091099 Å^3
• 极化表面积: 17.82 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): C8H14Cl2N2

详细说明

Sigma Aldrich - CBR00852

Other Notes
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