[(pyridin-2-yl)carbamoyl]formic acid

• ChemBase ID: 177200
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1cnc(cc1)NC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)Nc1ccccn1
• InChI: InChI=1S/C7H6N2O3/c10-6(7(11)12)9-5-3-1-2-4-8-5/h1-4H,(H,11,12)(H,8,9,10)
• InChIKey: RQLBRIIHVJSCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pyridin-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(pyridin-2-yl)carbamoyl]formic acid
• Synonyms: 2-Oxo-2-(2-pyridinylamino)acetic Acid; Oxo(2-pyridinylamino) Acetic Acid; N-(2-Pyridyl)oxamic Acid

Database IDs

• CAS Number: 13120-39-3
• PubChem SID: 164233110
• PubChem CID: 555963

CALCULATED PROPERTIES

• Acid pKa: 1.9445422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3160465
• LogD (pH = 7.4): -2.962044
• Log P: -0.98360986
• Molar Refractivity: 40.8725 cm^3
• Polarizability: 14.942247 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P995700

A metabolite of Tenoxicam (T019500). A degradation product and pathway of Lornoxicam.

REFERENCES

• Tsuchiya, S., et al.: Cancer Res., 42, 1530 (1982)
• Talanian, R., et al.: J. Med. Chem., 43, 3351 (1982)
• Fuentes-Prior, P., et al.: Biochem. J., 384, 201 (1982)
• Han, Y., et al.: Bioorg. Med. Chem. Lett., 15, 1173 (1982)