2-bromopyridine-3-carboxamide

• ChemBase ID: 68168
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: C(=O)(c1cccnc1Br)N
• Canonical SMILES: NC(=O)c1cccnc1Br
• InChI: InChI=1S/C6H5BrN2O/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,8,10)
• InChIKey: IHOOHSQJKUMHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridine-3-carboxamide
• IUPAC Traditional name: 2-bromopyridine-3-carboxamide
• Synonyms: 2-Bromonicotinamide

Database IDs

• CAS Number: 87674-18-8
• MDL Number: MFCD00234155
• PubChem SID: 162033900
• PubChem CID: 817161

CALCULATED PROPERTIES

• Acid pKa: 12.112473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58048683
• LogD (pH = 7.4): 0.58049583
• Log P: 0.5804883
• Molar Refractivity: 41.4445 cm^3
• Polarizability: 15.312326 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%