6-bromopyridine-3-carboxamide

• ChemBase ID: 87680
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: n1cc(ccc1Br)C(=O)N
• Canonical SMILES: Brc1ccc(cn1)C(=O)N
• InChI: InChI=1S/C6H5BrN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10)
• InChIKey: SNMZXTXZEQGKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyridine-3-carboxamide
• IUPAC Traditional name: 6-bromopyridine-3-carboxamide
• Synonyms: 6-Bromonicotinamide 98%

Database IDs

• CAS Number: 889676-37-3
• MDL Number: MFCD00266840
• PubChem SID: 162074720
• PubChem CID: 18419456

CALCULATED PROPERTIES

• Acid pKa: 13.230992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58048713
• LogD (pH = 7.4): 0.58048886
• Log P: 0.5804883
• Molar Refractivity: 41.4445 cm^3
• Polarizability: 15.3095455 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240°C

Safety Information

• Storage Warning: Irritant/Keep Cold