5-bromopyridine-2-carboxamide

• ChemBase ID: 70925
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: c1(ccc(cn1)Br)C(=O)N
• Canonical SMILES: Brc1ccc(nc1)C(=O)N
• InChI: InChI=1S/C6H5BrN2O/c7-4-1-2-5(6(8)10)9-3-4/h1-3H,(H2,8,10)
• InChIKey: IPWPEOLXILHOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-2-carboxamide
• IUPAC Traditional name: 5-bromopyridine-2-carboxamide
• Synonyms: 5-Bromopyridine-2-carboxamide; 5-Bromopicolinamide; 5-Bromo-2-carbamoylpyridine; 5-Bromopyridine-2-carboxamide 97%

Database IDs

• CAS Number: 90145-48-5
• MDL Number: MFCD04066715
• PubChem SID: 162036633
• PubChem CID: 735151

CALCULATED PROPERTIES

• Acid pKa: 13.943248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7608163
• LogD (pH = 7.4): 0.76081675
• Log P: 0.76081663
• Molar Refractivity: 40.2303 cm^3
• Polarizability: 15.267022 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%