3-methylpyridine-4-carboxylic acid

• ChemBase编号: 18498
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: C(=O)(c1c(cncc1)C)O
• Canonical SMILES: OC(=O)c1ccncc1C
• InChI: InChI=1S/C7H7NO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: OSMAGAVKVRGYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylpyridine-4-carboxylic acid
• IUPAC传统名: 3-methylpyridine-4-carboxylic acid
• 别名: 3-Methyl-isonicotinic acid; 3-Methylisonicotinic acid; 3-Methyl-4-pyridinecarboxylic Acid; 5-Methylisonicotinic Acid; 3-Methyl Isonicotinic Acid

登记号

• CAS号: 4021-12-9
• MDL号: MFCD00128870
• PubChem SID: 160981805
• PubChem CID: 1502003

理论计算性质

• Acid pKa: 2.5499928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1111146
• LogD (pH = 7.4): -2.4609857
• Log P: 0.39110956
• 摩尔折射率: 36.1985 cm^3
• 极化性: 13.549329 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 1
• 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

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - M323315

An Isonicotinic Acid (I821760) derivative. Used in the preparation of 4,5-dihydro-1H-pyrazole derivatives as cholesterol 24 hydroxylase inhibitors for prevention and/or treatment of neurodegenerative disease.

参考文献

• Bjoerkhem, I., et al.: Lipids, 42, 5 (2007)
• Almeida, D., et al.: Int. J. Antimicrob. Agents, 32, 139 (2007)