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

• ChemBase ID: 293520
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: O=c1c(C)cc(Br)c[nH]1
• Canonical SMILES: Cc1cc(Br)c[nH]c1=O
• InChI: InChI=1S/C6H6BrNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9)
• InChIKey: HXPMRPRBABWPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89488-30-2
• MDL Number: MFCD03427657
• PubChem SID: 180679051
• PubChem CID: 285436

CALCULATED PROPERTIES

• Acid pKa: 10.372606
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0857116
• LogD (pH = 7.4): 1.0853072
• Log P: 1.0857167
• Molar Refractivity: 39.9366 cm^3
• Polarizability: 14.630572 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%