5-hydroxypyridine-2-carboxylic acid

• ChemBase编号: 67109
• 分子式: C6H5NO3
• 平均质量: 139.1088
• 单一同位素质量: 139.02694303
• SMILES: c1(ccc(cn1)O)C(=O)O
• Canonical SMILES: Oc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C6H5NO3/c8-4-1-2-5(6(9)10)7-3-4/h1-3,8H,(H,9,10)
• InChIKey: CGRRUFNHHQCLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxypyridine-2-carboxylic acid
• IUPAC传统名: 5-hydroxypyridine-2-carboxylic acid
• 别名: 5-Hydroxy-pyridine-2-carboxylic acid; 5-Hydroxy-2-pyridinecarboxylic Acid; 5-Hydroxypicolinic acid; 5-Hydroxypicolinic acid; 5-Hydroxypyridine-2-carboxylic acid 98%

登记号

• CAS号: 15069-92-8
• MDL号: MFCD00661309
• PubChem SID: 162032845
• PubChem CID: 268740

理论计算性质

• Acid pKa: 1.1938452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.20936
• LogD (pH = 7.4): -2.66732
• Log P: -0.8180845
• 摩尔折射率: 32.7662 cm^3
• 极化性: 12.469885 Å^3
• 极化表面积: 70.42 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: Acetone; DMSO; Ethanol; Methanol
• 外观: Pale Yellow Solid
• 熔点: 260-262°C; 260-264°C
• 分配系数: 0.0030

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT; Irritant; Stable at Room Temperature
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - H951275

A useful synthetic intermediate.