3-bromo-5-fluoro-1,2-dihydropyridin-2-one

• ChemBase ID: 293712
• Molecular Formular: C5H3BrFNO
• Molecular Mass: 191.9858232
• Monoisotopic Mass: 190.93820394
• SMILES: O=c1c(Br)cc(F)c[nH]1
• Canonical SMILES: Fc1cc(Br)c(=O)[nH]c1
• InChI: InChI=1S/C5H3BrFNO/c6-4-1-3(7)2-8-5(4)9/h1-2H,(H,8,9)
• InChIKey: UPHUCWCSEZGVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-bromo-5-fluoro-1H-pyridin-2-one
• Synonyms: 3-Bromo-5-fluoropyridin-2(1H)-one

Database IDs

• CAS Number: 884494-94-4
• PubChem SID: 180679243
• PubChem CID: 40786905

CALCULATED PROPERTIES

• Acid pKa: 8.452396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8891801
• LogD (pH = 7.4): 0.8570948
• Log P: 0.8896092
• Molar Refractivity: 35.7824 cm^3
• Polarizability: 12.802824 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%