(2H3)pyridine-2,3-dicarboxylic acid

• ChemBase ID: 177102
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: c1cnc(c(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1C(=O)O
• InChI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
• InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)pyridine-2,3-dicarboxylic acid
• IUPAC Traditional name: (^2H₃)pyridine-2,3-dicarboxylic acid
• Synonyms: Quinolinic Acid; Pyridine-2,3-dicarboxylic Acid; Pyridin-2,3-dicarbonsaeure; NSC 13127; NSC 18836; NSC 403247; 2,3-Pyridinedicarboxylic Acid-d3 (Major)

Database IDs

• CAS Number: 138946-42-6
• PubChem SID: 164233012
• PubChem CID: 59862978

CALCULATED PROPERTIES

• Acid pKa: 0.2932245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5607035
• LogD (pH = 7.4): -5.385913
• Log P: -0.5431572
• Molar Refractivity: 38.0415 cm^3
• Polarizability: 14.296023 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P991633

A labelled inhibitor of glucose synthesis.

REFERENCES

• Garcia-Salguero, L. et al.: Arch. Int. Physiol., Biochim. Biophys., 99, 237, (1991)
• Martirosyan, A., et al.: Biochem. Pharmacol., 68, 1729 (1991)