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

• ChemBase ID: 292551
• Molecular Formular: C6H5BrFNO
• Molecular Mass: 206.0124032
• Monoisotopic Mass: 204.95385401
• SMILES: Cn1cc(Br)cc(F)c1=O
• Canonical SMILES: Brc1cn(C)c(=O)c(c1)F
• InChI: InChI=1S/C6H5BrFNO/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,1H3
• InChIKey: MQHMCILGEDOEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1352152-46-5
• PubChem SID: 180678082
• PubChem CID: 70701030

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1132853
• LogD (pH = 7.4): 1.1132853
• Log P: 1.1132853
• Molar Refractivity: 40.6791 cm^3
• Polarizability: 14.564654 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%