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

• ChemBase编号: 24558
• 分子式: C5H11ClN4
• 平均质量: 162.62064
• 单一同位素质量: 162.06722405
• SMILES: n1c([nH]nc1C)CCN.Cl
• Canonical SMILES: Cc1nc([nH]n1)CCN.Cl
• InChI: InChI=1S/C5H10N4.ClH/c1-4-7-5(2-3-6)9-8-4;/h2-3,6H2,1H3,(H,7,8,9);1H
• InChIKey: MAGNRAASPCGGQV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12922721
• PubChem SID: 160987865
• PubChem CID: 50988180

理论计算性质

• Acid pKa: 12.231562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4886582
• LogD (pH = 7.4): -2.3154163
• Log P: -0.36114034
• 摩尔折射率: 36.0437 cm^3
• 极化性: 13.157905 Å^3
• 极化表面积: 67.59 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: 176 - 178°C
• 疏水性(logP): -0.951

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%