2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride

• ChemBase编号: 245492
• 分子式: C11H16Cl2N4
• 平均质量: 275.17754
• 单一同位素质量: 274.07520189
• SMILES: n1c(nn(c1CCN)C)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCc1nc(nn1C)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C11H14N4.2ClH/c1-15-10(7-8-12)13-11(14-15)9-5-3-2-4-6-9;;/h2-6H,7-8,12H2,1H3;2*1H
• InChIKey: JJLAZAAKEQGJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride
• IUPAC传统名: 2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanamine dihydrochloride
• 别名: 2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride

登记号

• MDL号: MFCD23144075
• PubChem SID: 164301402
• PubChem CID: 71757724

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6383599
• LogD (pH = 7.4): -0.61593246
• Log P: 1.5177861
• 摩尔折射率: 82.0464 cm^3
• 极化性: 23.428583 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 199 - 201°C
• 疏水性(logP): 0.416

产品相关信息

• 纯度: 95%