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

• ChemBase ID: 288353
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: O=c1c(Br)cc(C)c[nH]1
• Canonical SMILES: Cc1cc(Br)c(=O)[nH]c1
• InChI: InChI=1S/C6H6BrNO/c1-4-2-5(7)6(9)8-3-4/h2-3H,1H3,(H,8,9)
• InChIKey: KHBRMXVUQOVORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17282-02-9
• MDL Number: MFCD03791312
• PubChem SID: 180673884
• PubChem CID: 3725261

CALCULATED PROPERTIES

• Acid pKa: 10.378106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0857117
• LogD (pH = 7.4): 1.0853124
• Log P: 1.0857167
• Molar Refractivity: 39.9366 cm^3
• Polarizability: 14.632503 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%