3-(3-amino-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

• ChemBase编号: 311065
• 分子式: C6H8N4O3
• 平均质量: 184.15272
• 单一同位素质量: 184.05964014
• SMILES: [nH]1c(=O)c(nnc1N)CCC(=O)O
• Canonical SMILES: Nc1nnc(c(=O)[nH]1)CCC(=O)O
• InChI: InChI=1S/C6H8N4O3/c7-6-8-5(13)3(9-10-6)1-2-4(11)12/h1-2H2,(H,11,12)(H3,7,8,10,13)
• InChIKey: FUPLOPZRMXCXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-amino-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
• IUPAC传统名: 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoic acid
• 别名: 3-(3-amino-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

登记号

• CAS号: 220459-24-5
• MDL号: MFCD02674677

理论计算性质

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9449809
• LogD (pH = 7.4): -4.60126
• Log P: -1.3673811
• 摩尔折射率: 41.5841 cm^3
• 极化性: 15.61384 Å^3
• 极化表面积: 117.14 Å^2