5-bromo-2-chloropyridine-3-carboxamide

• ChemBase ID: 58884
• Molecular Formular: C6H4BrClN2O
• Molecular Mass: 235.46576
• Monoisotopic Mass: 233.91955244
• SMILES: c1(c(ncc(c1)Br)Cl)C(=O)N
• Canonical SMILES: Brc1cnc(c(c1)C(=O)N)Cl
• InChI: InChI=1S/C6H4BrClN2O/c7-3-1-4(6(9)11)5(8)10-2-3/h1-2H,(H2,9,11)
• InChIKey: NFUOTGWWIKJNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-2-chloropyridine-3-carboxamide
• Synonyms: 5-Bromo-2-chloropyridine-3-carboxamide; 5-bromo-2-chloronicotinamide

Database IDs

• CAS Number: 75291-85-9
• MDL Number: MFCD13176452
• PubChem SID: 162063647
• PubChem CID: 12629794

CALCULATED PROPERTIES

• Acid pKa: 11.894848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1991882
• LogD (pH = 7.4): 1.1992005
• Log P: 1.1991881
• Molar Refractivity: 46.4684 cm^3
• Polarizability: 17.332909 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%