5-acetyl-3-bromo-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 45021
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(cc(c(=O)[nH]c1C)Br)C(=O)C
• Canonical SMILES: CC(=O)c1cc(Br)c(=O)[nH]c1C
• InChI: InChI=1S/C8H8BrNO2/c1-4-6(5(2)11)3-7(9)8(12)10-4/h3H,1-2H3,(H,10,12)
• InChIKey: STCIUNWNDZWJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-bromo-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-3-bromo-6-methyl-1H-pyridin-2-one
• Synonyms: 5-Acetyl-3-bromo-6-methyl-2(1H)-pyridinone

Database IDs

• CAS Number: 136117-46-9
• MDL Number: MFCD12827806
• PubChem SID: 162049784
• PubChem CID: 15098868

CALCULATED PROPERTIES

• Acid pKa: 9.71699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80908424
• LogD (pH = 7.4): 0.8072581
• Log P: 0.8091076
• Molar Refractivity: 51.024 cm^3
• Polarizability: 18.418413 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%