6-hydroxy-2-oxo-1,2-dihydropyridine-4-carboxylic acid

• ChemBase编号: 30113
• 分子式: C6H5NO4
• 平均质量: 155.1082
• 单一同位素质量: 155.02185765
• SMILES: c1(cc([nH]c(=O)c1)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(O)[nH]c(=O)c1
• InChI: InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)
• InChIKey: CSGQJHQYWJLPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2-oxo-1,2-dihydropyridine-4-carboxylic acid
• IUPAC传统名: 2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid; citrazinic acid
• 别名: 6-Hydroxy-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid; 2,6-Dihydroxyisonicotinic acid; 2,6-Dihydroxypyridine-4-carboxylic acid; Citrazinic acid

登记号

• CAS号: 99-11-6
• MDL号: MFCD00006274; MFCD00134947
• PubChem SID: 160993420
• PubChem CID: 7425
• Chemspider ID: 7147
• 维基百科标题: Citrazinic_acid

理论计算性质

• Acid pKa: 3.2190642
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.680821
• LogD (pH = 7.4): -4.291351
• Log P: -0.41210267
• 摩尔折射率: 45.323 cm^3
• 极化性: 13.105805 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Slightly, with hydrolysis in water
• 外观: yellow powder
• 熔点: >300 °C (decomp.)

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%