1-(2H3)methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 175750
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1c(=O)n(cc(c1)C(=O)N)C
• Canonical SMILES: NC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)
• InChIKey: JLQSXXWTCJPCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-(^2H₃)methyl-6-oxopyridine-3-carboxamide
• Synonyms: N-(Methyl-d3)-2-pyridoxone-5-carboxamide; N-(Methyl-d3)-2-pyridinone-5-carboxamide; 1,6-Dihydro-1-(methyl-d3)-6-oxo-3-pyridinecarboxamide; 1,6-Dihydro-1-(methyl-d3)-6-oxonicotinamide; 3-Carbamoyl-1-(methyl-d3)-6-pyridone; N1-(Methyl-d3)-2-pyridone-5-carboxamide; Nudifloramide-d3

Database IDs

• CAS Number: 1207384-48-2
• PubChem SID: 164231660
• PubChem CID: 71751269

CALCULATED PROPERTIES

• Acid pKa: 15.931644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1313825
• LogD (pH = 7.4): -1.1313512
• Log P: -1.1313508
• Molar Refractivity: 40.7634 cm^3
• Polarizability: 14.871225 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Light Brown Solid
• Melting Point: 200-205°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N925502

Labelled Nudifloramide (N925500). Nudifloramide is a metabolite of Niacin (or Nicorinic acid).

REFERENCES

• Felsted, R., et al.: J. Biol. Chem., 242, 1274 (1967)
• Igel, M., et al.: Eur. J. Clin. Pharmacol., 57, 357 (1967)
• Kashyap, M., et al.: Am. J. Cardiol., 89, 672 (1967)
• Bottorff, M., et al.: Am. J. Cardiol., 97, 27 (1967)