(2H4)pyridine-4-carboxylic acid

• ChemBase ID: 171831
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)pyridine-4-carboxylic acid
• IUPAC Traditional name: (^2H₄)pyridine-4-carboxylic acid
• Synonyms: 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

Database IDs

• PubChem SID: 164227741
• PubChem CID: 12214826

CALCULATED PROPERTIES

• Acid pKa: 3.732222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4754636
• LogD (pH = 7.4): -2.926808
• Log P: 0.15446222
• Molar Refractivity: 31.1573 cm^3
• Polarizability: 11.820213 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

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.

REFERENCES

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