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

• ChemBase编号: 144397
• 分子式: C5H12Cl2N4
• 平均质量: 199.08158
• 单一同位素质量: 198.04390176
• SMILES: Cc1[nH]c(nn1)[C@H](C)N.Cl.Cl
• Canonical SMILES: C[C@@H](c1nnc([nH]1)C)N.Cl.Cl
• InChI: InChI=1S/C5H10N4.2ClH/c1-3(6)5-7-4(2)8-9-5;;/h3H,6H2,1-2H3,(H,7,8,9);2*1H/t3-;;/m0../s1
• InChIKey: VUKQBFLHDHDODR-QTNFYWBSSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18428079
• PubChem SID: 162238612
• PubChem CID: 71311080

理论计算性质

• Acid pKa: 10.549809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7682338
• LogD (pH = 7.4): -2.1461658
• Log P: -1.214912
• 摩尔折射率: 35.964 cm^3
• 极化性: 13.243657 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H12Cl2N4

详细说明

Sigma Aldrich - CBR00974

Other Notes
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