4-carbamoylpyridin-1-ium-1-olate

• ChemBase ID: 177147
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1c(cc[n+](c1)[O-])C(=O)N
• Canonical SMILES: NC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C6H6N2O2/c7-6(9)5-1-3-8(10)4-2-5/h1-4H,(H2,7,9)
• InChIKey: NZUWTGHVOISMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoylpyridin-1-ium-1-olate
• IUPAC Traditional name: 4-carbamoylpyridin-1-ium-1-olate
• Synonyms: 1-Oxide Isonicotinamide; Isonicotinamide N-Oxide; NSC 18386; 4-Pyridinecarboxamide 1-Oxide

Database IDs

• CAS Number: 38557-82-3
• PubChem SID: 164233057
• PubChem CID: 72966

CALCULATED PROPERTIES

• Acid pKa: 12.9617195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6539451
• LogD (pH = 7.4): -1.6539422
• Log P: -1.6539433
• Molar Refractivity: 36.669 cm^3
• Polarizability: 12.797463 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Pale-Yellow SolidOff-White to Pale Yellow So
• Melting Point: 286-290°C (dec.)

Safety Information

• Storage Condition: Refrigerator