3-carbamoylpyridin-1-ium bromide

• ChemBase ID: 110784
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: [Br-].NC(=O)c1c[nH+]ccc1
• Canonical SMILES: NC(=O)c1ccc[nH+]c1.[Br-]
• InChI: InChI=1S/C6H6N2O.BrH/c7-6(9)5-2-1-3-8-4-5;/h1-4H,(H2,7,9);1H
• InChIKey: RBWFFUFVJIFZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoylpyridin-1-ium bromide
• IUPAC Traditional name: 3-carbamoylpyridin-1-ium bromide
• Synonyms: NIACINAMIDE HYDROBROMIDE

Database IDs

• PubChem SID: 162106403
• PubChem CID: 517362

CALCULATED PROPERTIES

• Acid pKa: 13.385762
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.39905858
• LogD (pH = 7.4): -0.39385277
• Log P: -0.3937863
• Molar Refractivity: 34.2382 cm^3
• Polarizability: 12.512666 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216301

MP Biomedicals Rare Chemical collection