4-bromo-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 68661
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(=O)cc(ccn1C)Br
• Canonical SMILES: Brc1ccn(c(=O)c1)C
• InChI: InChI=1S/C6H6BrNO/c1-8-3-2-5(7)4-6(8)9/h2-4H,1H3
• InChIKey: YFOQSLIPUHGGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-bromo-1-methylpyridin-2-one
• Synonyms: 4-Bromo-1-methylpyridin-2(1H)-one

Database IDs

• CAS Number: 214342-63-9
• MDL Number: MFCD11226870
• PubChem SID: 162034391
• PubChem CID: 22132396

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9138423
• LogD (pH = 7.4): 0.9138423
• Log P: 0.9138423
• Molar Refractivity: 40.4762 cm^3
• Polarizability: 14.630191 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+%; 98%