3,5-dibromo-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 70988
• Molecular Formular: C6H5Br2NO
• Molecular Mass: 266.918
• Monoisotopic Mass: 264.87378779
• SMILES: c1(=O)c(cc(cn1C)Br)Br
• Canonical SMILES: Brc1cn(C)c(=O)c(c1)Br
• InChI: InChI=1S/C6H5Br2NO/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,1H3
• InChIKey: AOJAJTJZSBVNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3,5-dibromo-1-methylpyridin-2-one
• Synonyms: 3,5-Dibromo-1-methylpyridin-2(1H)-one

Database IDs

• CAS Number: 14529-54-5
• MDL Number: MFCD00464328
• PubChem SID: 162036696
• PubChem CID: 3614350

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7393359
• LogD (pH = 7.4): 1.7393359
• Log P: 1.7393359
• Molar Refractivity: 48.0855 cm^3
• Polarizability: 17.713165 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%