(2H4)pyridine-4-carboxylic acid

• ChemBase编号: 171831
• 分子式: C6H5NO2
• 平均质量: 123.1094
• 单一同位素质量: 123.03202841
• SMILES: c1cnccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccncc1
• InChI: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
• InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₄)pyridine-4-carboxylic acid
• IUPAC传统名: (^2H₄)pyridine-4-carboxylic acid
• 别名: 4-Pyridinecarboxylic Acid-d4; 4-Carboxypyridine-d4; 4-Picolinic Acid-d4; 4-Pyridylcarboxylic Acid-d4; NSC 1483-d4; p-Pyridinecarboxylic Acid-d4; γ-Picolinic Acid-d4; γ-Pyridinecarboxylic Acid-d4; Isonicotinic Acid-d4

登记号

• PubChem SID: 164227741
• PubChem CID: 12214826

理论计算性质

• Acid pKa: 3.732222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4754636
• LogD (pH = 7.4): -2.926808
• Log P: 0.15446222
• 摩尔折射率: 31.1573 cm^3
• 极化性: 11.820213 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 - I821762

Labelled Isonicotinic Acid (I821760). Used in the biological study of differentiation induced by nicotinic acid, nicotinamide and isonicotinic acid in human leukemia cell lines.

参考文献

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