6-(2-hydroxyethyl)-3-methyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid

• ChemBase编号: 31497
• 分子式: C9H10N4O4
• 平均质量: 238.2001
• 单一同位素质量: 238.07020482
• SMILES: n12c([nH]c(c(c1=O)CCO)C(=O)O)nnc2C
• Canonical SMILES: OCCc1c([nH]c2n(c1=O)c(C)nn2)C(=O)O
• InChI: InChI=1S/C9H10N4O4/c1-4-11-12-9-10-6(8(16)17)5(2-3-14)7(15)13(4)9/h14H,2-3H2,1H3,(H,10,12)(H,16,17)
• InChIKey: VTDSJGZIGKAWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-3-methyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid
• IUPAC传统名: 6-(2-hydroxyethyl)-3-methyl-5-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid
• 别名: 6-(2-Hydroxy-ethyl)-3-methyl-5-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid

登记号

• MDL号: MFCD07403503
• PubChem SID: 160994804
• PubChem CID: 6501005

理论计算性质

• Acid pKa: 2.742208
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.2193303
• LogD (pH = 7.4): -5.027578
• Log P: -1.5284483
• 摩尔折射率: 59.1633 cm^3
• 极化性: 20.686117 Å^3
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false