5-bromo-6-chloropyridine-3-carboxamide

• ChemBase ID: 53403
• Molecular Formular: C6H4BrClN2O
• Molecular Mass: 235.46576
• Monoisotopic Mass: 233.91955244
• SMILES: c1(C(=O)N)cc(c(nc1)Cl)Br
• Canonical SMILES: NC(=O)c1cnc(c(c1)Br)Cl
• InChI: InChI=1S/C6H4BrClN2O/c7-4-1-3(6(9)11)2-10-5(4)8/h1-2H,(H2,9,11)
• InChIKey: IJUSRZRXAFZBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-6-chloropyridine-3-carboxamide
• Synonyms: 5-Bromo-6-chloropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD17167325
• PubChem SID: 162058166
• PubChem CID: 12629793

CALCULATED PROPERTIES

• Acid pKa: 13.039628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1991881
• LogD (pH = 7.4): 1.1991891
• Log P: 1.1991881
• Molar Refractivity: 46.4684 cm^3
• Polarizability: 17.335697 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%