(4,5-dimethyl-1H-imidazol-2-yl)methanamine dihydrochloride

• ChemBase编号: 236724
• 分子式: C6H13Cl2N3
• 平均质量: 198.09352
• 单一同位素质量: 197.04865279
• SMILES: n1c(c([nH]c1CN)C)C.Cl.Cl
• Canonical SMILES: NCc1[nH]c(c(n1)C)C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-4-5(2)9-6(3-7)8-4;;/h3,7H2,1-2H3,(H,8,9);2*1H
• InChIKey: YITNRSCSKDBNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4,5-dimethyl-1H-imidazol-2-yl)methanamine dihydrochloride
• IUPAC传统名: (4,5-dimethyl-1H-imidazol-2-yl)methanamine dihydrochloride
• 别名: (4,5-dimethyl-1H-imidazol-2-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD08704476
• PubChem SID: 164292634
• PubChem CID: 67007045

理论计算性质

• Acid pKa: 14.296266
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.1738448
• LogD (pH = 7.4): -1.4573386
• Log P: -0.6153578
• 摩尔折射率: 36.5544 cm^3
• 极化性: 14.03423 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.589

产品相关信息

• 纯度: 95%