3-carbamoyl(2H4)pyridin-1-ium-1-olate

• ChemBase ID: 175097
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1c[n+](cc(c1)C(=O)N)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N
• InChI: InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
• InChIKey: USSFUVKEHXDAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl(^2H₄)pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-carbamoyl(^2H₄)pyridin-1-ium-1-olate
• Synonyms: 1-Oxide 3-Pyridinecarboxamide-d4; Nicotinamide-d4 1-Oxide; NSC 168416-d4; NSC 30531-d4; Niacinamide-d4 N-Oxide; Pyridine-3-carboxamide-d4 1-Oxide; Nicotinamide-d4 N-Oxide (d4 Major)

Database IDs

• CAS Number: 1246817-64-0
• PubChem SID: 164231007
• PubChem CID: 71750996

CALCULATED PROPERTIES

• Acid pKa: 12.763094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6539445
• LogD (pH = 7.4): -1.6539416
• Log P: -1.6539433
• Molar Refractivity: 36.669 cm^3
• Polarizability: 12.826653 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: >200°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N407762

A labelled metabolite of Nicotinamide.

REFERENCES

• Musfeld, C., et al.: J. Pharm. Biomed. Anal., 24, 391 (2001)
• Sakakibara, Y., et al.: Brain Res., 931, 68 (2001)
• Zielonka, J., et al.: Chem. Res. Toxicol., 19, 668 (2001)
• Wieczorkowska, M., et al.: Pharmacol. Rep., 59, 216 (2001)