2-amino-3-[(2H2)-1H-1,2,4-triazol-1-yl]propanoic acid

• ChemBase编号: 178889
• 分子式: C5H8N4O2
• 平均质量: 157.1360289
• 单一同位素质量: 157.06176041
• SMILES: n1cn(nc1)CC([15NH2])C(=O)O
• Canonical SMILES: [15NH2]C(C(=O)O)Cn1cncn1
• InChI: InChI=1S/C5H8N4O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1,6H2,(H,10,11)/i6+1
• InChIKey: XVWFTOJHOHJIMQ-PTQBSOBMSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-[(^2H₂)-1H-1,2,4-triazol-1-yl]propanoic acid
• IUPAC传统名: 2-amino-3-[(^2H₂)-1,2,4-triazol-1-yl]propanoic acid
• 别名: rac α-Amino-1H-1,2,4-triazole-1-propanoic Acid-15N,d2; rac 3-(1,2,4-Triazol-1-yl)-L-alanine-15N,d2

登记号

• CAS号: 1219176-41-6
• PubChem SID: 164234799
• PubChem CID: 46783139

理论计算性质

• Acid pKa: 0.8172294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.65579
• LogD (pH = 7.4): -3.669384
• Log P: -3.6556468
• 摩尔折射率: 47.9152 cm^3
• 极化性: 13.967486 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T767517

A labelled metabolite common to all triazole fungicides: free triazole, 1,2,4-triazole (T), and its 2 conjugates: triazolylalanine (TA) and triazolylacetic acid (TAA).

参考文献

• Hrudey, S., et al.: Water Sci. Technol., 20, 55 (1988)
• Froese, K., et al.: Water Res., 33, 1355 (1988)
• Hengel, M., et al.: J. Agric. Food Chem., 50, 3412 (1988)