3-hydroxypyridine-4-carboxylic acid

• ChemBase编号: 41363
• 分子式: C6H5NO3
• 平均质量: 139.1088
• 单一同位素质量: 139.02694303
• SMILES: c1(C(=O)O)c(O)cncc1
• Canonical SMILES: OC(=O)c1ccncc1O
• InChI: InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)
• InChIKey: JEHGATQUCUYHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxypyridine-4-carboxylic acid
• IUPAC传统名: 3-hydroxypyridine-4-carboxylic acid
• 别名: 3-Hydroxyisonicotinic acid; 3-Hydroxypyridine-4-carboxylic acid; 3-hydroxypyridine-4-carboxylic acid; 3-Hydroxy-4-carboxypyridine; 3-Hydroxyisonicotinic Acid; 3-Hydroxy-4-pyridinecarboxylic Acid; 3-HYDROXY-4-PYRIDINECARBOXYLIC ACID

登记号

• CAS号: 10128-71-9
• MDL号: MFCD00234165
• PubChem SID: 162046126
• PubChem CID: 459503

理论计算性质

• Acid pKa: 2.4311738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3552969
• LogD (pH = 7.4): -2.6483648
• Log P: 0.27730757
• 摩尔折射率: 33.1382 cm^3
• 极化性: 12.466661 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

• 熔点: 305 - 307°C; 317 - 319 (dec) °C; 317-319°C(dec); 317-319(dec.)°C
• 疏水性(logP): 1.768

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - H943565

3-Hydroxyisonicotinic Acid is used in the preparation of chelating agents for iron and aluminum.

参考文献

• Dean, A. et al.: Dalton Trans., 10, 1815 (2009)
• Di Marco, V. et al.: Inorg. Chim. Acta, 357, 3753 (2009)