3-bromopyridine-4-carboxamide

• ChemBase ID: 68113
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: C(=O)(c1ccncc1Br)N
• Canonical SMILES: NC(=O)c1ccncc1Br
• InChI: InChI=1S/C6H5BrN2O/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,(H2,8,10)
• InChIKey: YQOHJFWLALWBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-4-carboxamide
• IUPAC Traditional name: 3-bromopyridine-4-carboxamide
• Synonyms: 3-Bromoisonicotinamide; 3-Bromopyridine-4-carboxamide

Database IDs

• CAS Number: 13958-99-1
• MDL Number: MFCD09702457
• PubChem SID: 162033845
• PubChem CID: 10976513

CALCULATED PROPERTIES

• Acid pKa: 12.461998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37485424
• LogD (pH = 7.4): 0.37496826
• Log P: 0.37496632
• Molar Refractivity: 40.6023 cm^3
• Polarizability: 15.264708 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+%; 97%; 98%