6-bromo-N-methylpyridine-2-carboxamide

• ChemBase ID: 290891
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: O=C(NC)c1nc(Br)ccc1
• Canonical SMILES: CNC(=O)c1cccc(n1)Br
• InChI: InChI=1S/C7H7BrN2O/c1-9-7(11)5-3-2-4-6(8)10-5/h2-4H,1H3,(H,9,11)
• InChIKey: LWRUIQMLRILQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 6-bromo-N-methylpyridine-2-carboxamide
• Synonyms: 6-Bromo-N-methylpicolinamide

Database IDs

• CAS Number: 337535-94-1
• PubChem SID: 180676422
• PubChem CID: 22049738

CALCULATED PROPERTIES

• Acid pKa: 14.228427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1900147
• LogD (pH = 7.4): 1.1900146
• Log P: 1.1900147
• Molar Refractivity: 45.9692 cm^3
• Polarizability: 17.107174 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%