5-hydroxy-1,2,4-triazine-6-carboxylic acid

• ChemBase编号: 801522
• 分子式: C4H3N3O3
• 平均质量: 141.08492
• 单一同位素质量: 141.01744097
• SMILES: n1ncnc(c1C(=O)O)O
• Canonical SMILES: OC(=O)c1nncnc1O
• InChI: InChI=1S/C4H3N3O3/c8-3-2(4(9)10)7-6-1-5-3/h1H,(H,9,10)(H,5,6,8)
• InChIKey: QYFDZZWHZSTXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,2,4-triazine-6-carboxylic acid
• IUPAC传统名: 5-hydroxy-1,2,4-triazine-6-carboxylic acid
• 别名: 5-HYDROXY-1,2,4-TRIAZINE-6-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 2.7199323
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6612003
• LogD (pH = 7.4): -3.4459794
• Log P: 0.054290947
• 摩尔折射率: 31.7642 cm^3
• 极化性: 10.909718 Å^3
• 极化表面积: 96.2 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

• 纯度: 98%