3,5-dibromo-1-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 292000
• Molecular Formular: C6H5Br2NO
• Molecular Mass: 266.918
• Monoisotopic Mass: 264.87378779
• SMILES: O=c1c(Br)cn(C)cc1Br
• Canonical SMILES: Brc1cn(C)cc(c1=O)Br
• InChI: InChI=1S/C6H5Br2NO/c1-9-2-4(7)6(10)5(8)3-9/h2-3H,1H3
• InChIKey: LYSNTLIRWAIQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3,5-dibromo-1-methylpyridin-4-one
• Synonyms: 3,5-Dibromo-1-methylpyridin-4(1H)-one

Database IDs

• CAS Number: 2683-35-4
• PubChem SID: 180677531
• PubChem CID: 21766055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3077867
• LogD (pH = 7.4): 2.3077867
• Log P: 2.3077867
• Molar Refractivity: 48.1297 cm^3
• Polarizability: 17.714897 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%