2-(5-amino-4H-1,2,4-triazol-3-yl)acetic acid

• ChemBase编号: 13073
• 分子式: C4H6N4O2
• 平均质量: 142.11604
• 单一同位素质量: 142.04907545
• SMILES: n1nc([nH]c1CC(=O)O)N
• Canonical SMILES: Nc1nnc([nH]1)CC(=O)O
• InChI: InChI=1S/C4H6N4O2/c5-4-6-2(7-8-4)1-3(9)10/h1H2,(H,9,10)(H3,5,6,7,8)
• InChIKey: ONMNOXQLJYNSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-4H-1,2,4-triazol-3-yl)acetic acid; 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid; 2-(5-amino-1H-1,2,4-triazol-3-yl)acetic acid
• IUPAC传统名: (5-amino-4H-1,2,4-triazol-3-yl)acetic acid; (5-amino-2H-1,2,4-triazol-3-yl)acetic acid; (5-amino-1H-1,2,4-triazol-3-yl)acetic acid
• 别名: (5-Amino-1H-1,2,4-triazol-3-yl)acetic acid; (5-amino-1H-1,2,4-triazol-3-yl)acetic acid; (5-Amino-4H-[1,2,4]triazol-3-yl)-acetic acid; (3-Amino-1H-1,2,4-triazol-5-yl)acetic acid; 2-(5-amino-1H-1,2,4-triazol-3-yl)acetic acid; (5-Amino-4H-1,2,4-triazol-3-yl)acetic acid

登记号

• CAS号: 143832-52-4
• MDL号: MFCD01100577; MFCD01100279; MFCD00457974
• PubChem SID: 160976380
• PubChem CID: 566585

理论计算性质

• Acid pKa: 2.621945
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3538663
• LogD (pH = 7.4): -3.6140046
• Log P: -1.6593455
• 摩尔折射率: 34.0617 cm^3
• 极化性: 11.802115 Å^3
• 极化表面积: 104.89 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

• 分配系数: -0.929

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%
• Empirical Formula (Hill Notation): C4H6N4O2

详细说明

Sigma Aldrich - CBR00328

Other Notes
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