5-bromo-3-fluoropyridine-2-carboxamide

• ChemBase ID: 814527
• Molecular Formular: C6H4BrFN2O
• Molecular Mass: 219.0111632
• Monoisotopic Mass: 217.94910298
• SMILES: NC(=O)c1c(cc(cn1)Br)F
• Canonical SMILES: Brc1cnc(c(c1)F)C(=O)N
• InChI: InChI=1S/C6H4BrFN2O/c7-3-1-4(8)5(6(9)11)10-2-3/h1-2H,(H2,9,11)
• InChIKey: LSGUIZIRGUAPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-fluoropyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-3-fluoropyridine-2-carboxamide
• Synonyms: 5-bromo-3-fluoropicolinamide

Database IDs

• CAS Number: 669066-90-4

CALCULATED PROPERTIES

• Acid pKa: 12.341812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9035186
• LogD (pH = 7.4): 0.903523
• Log P: 0.90351856
• Molar Refractivity: 40.4467 cm^3
• Polarizability: 15.181854 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%