2-bromo-N-methylpyridine-4-carboxamide

• ChemBase ID: 796835
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: c1(cc(ncc1)Br)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccnc(c1)Br
• InChI: InChI=1S/C7H7BrN2O/c1-9-7(11)5-2-3-10-6(8)4-5/h2-4H,1H3,(H,9,11)
• InChIKey: VHTGUQFOXREDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-bromo-N-methylpyridine-4-carboxamide
• Synonyms: 2-BroMo-N-MethylisonicotinaMide

Database IDs

• CAS Number: 337536-01-3

CALCULATED PROPERTIES

• Acid pKa: 13.734499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8041634
• LogD (pH = 7.4): 0.8041642
• Log P: 0.8041644
• Molar Refractivity: 46.3412 cm^3
• Polarizability: 17.102182 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%