(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

• ChemBase编号: 247407
• 分子式: C7H14Cl2N4
• 平均质量: 225.11886
• 单一同位素质量: 224.05955183
• SMILES: n1(c(nnc1CN)C1CC1)C.Cl.Cl
• Canonical SMILES: NCc1nnc(n1C)C1CC1.Cl.Cl
• InChI: InChI=1S/C7H12N4.2ClH/c1-11-6(4-8)9-10-7(11)5-2-3-5;;/h5H,2-4,8H2,1H3;2*1H
• InChIKey: ITBNVCHLLAMZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
• IUPAC传统名: (5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methanamine dihydrochloride
• 别名: (5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

登记号

• PubChem SID: 164303317
• PubChem CID: 71758212

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1364717
• LogD (pH = 7.4): -1.4419211
• Log P: -0.78020394
• 摩尔折射率: 43.766 cm^3
• 极化性: 16.115217 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 158 - 160°C
• 疏水性(logP): -1.416

产品相关信息

• 纯度: 95%