3-bromo-5-fluoropyridine-4-carboxamide

• ChemBase ID: 293175
• Molecular Formular: C6H4BrFN2O
• Molecular Mass: 219.0111632
• Monoisotopic Mass: 217.94910298
• SMILES: O=C(N)c1c(F)cncc1Br
• Canonical SMILES: NC(=O)c1c(F)cncc1Br
• InChI: InChI=1S/C6H4BrFN2O/c7-3-1-10-2-4(8)5(3)6(9)11/h1-2H,(H2,9,11)
• InChIKey: CBKWWOPTBBELNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoropyridine-4-carboxamide
• IUPAC Traditional name: 3-bromo-5-fluoropyridine-4-carboxamide
• Synonyms: 3-Bromo-5-fluoroisonicotinamide

Database IDs

• CAS Number: 1353636-72-2
• PubChem SID: 180678706
• PubChem CID: 71607296

CALCULATED PROPERTIES

• Acid pKa: 11.106278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5176681
• LogD (pH = 7.4): 0.5177444
• Log P: 0.51766825
• Molar Refractivity: 40.8187 cm^3
• Polarizability: 15.179727 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%