3-(2H3)methyl(2H3)pyridine-4-carboxylic acid

• ChemBase编号: 174029
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: c1cncc(c1C(=O)O)C
• 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-(^2H₃)methyl(^2H₃)pyridine-4-carboxylic acid
• IUPAC传统名: 3-(^2H₃)methyl(^2H₃)pyridine-4-carboxylic acid
• 别名: 3-Methyl-4-pyridinecarboxylic Acid-d6; 5-Methylisonicotinic Acid-d6; 3-Methyl Isonicotinic Acid-d6

登记号

• PubChem SID: 164229939
• PubChem CID: 71750482

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: 13.642827 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

详细说明

Toronto Research Chemicals - M323317

A labelled 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

• Zeilinger, S., et al.: J. Biol. Chem., 271, 25624 (1996)
• Panagiotou, G., et al.: J. Biotechnol., 118, 304 (1996)