(dimethyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

• ChemBase编号: 270987
• 分子式: C5H12Cl2N4
• 平均质量: 199.08158
• 单一同位素质量: 198.04390176
• SMILES: n1(c(nnc1C)CN)C.Cl.Cl
• Canonical SMILES: NCc1nnc(n1C)C.Cl.Cl
• InChI: InChI=1S/C5H10N4.2ClH/c1-4-7-8-5(3-6)9(4)2;;/h3,6H2,1-2H3;2*1H
• InChIKey: KAELDAFSYHVIFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17977043
• PubChem SID: 164326897
• PubChem CID: 50988361

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9235454
• LogD (pH = 7.4): -2.228855
• Log P: -1.5600002
• 摩尔折射率: 36.3668 cm^3
• 极化性: 13.16542 Å^3
• 极化表面积: 56.73 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

• 熔点: 215 - 217°C
• 疏水性(logP): -1.86

产品相关信息

• 纯度: 95%