3-acetyl-6-bromo-4-phenyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 113086
• Molecular Formular: C17H12BrNO2
• Molecular Mass: 342.18668
• Monoisotopic Mass: 341.00514063
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)Br)c1ccccc1)C(=O)C
• Canonical SMILES: Brc1ccc2c(c1)c(c1ccccc1)c(c(=O)[nH]2)C(=O)C
• InChI: InChI=1S/C17H12BrNO2/c1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-17(15)21/h2-9H,1H3,(H,19,21)
• InChIKey: FXROTDSWXRSXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-bromo-4-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-acetyl-6-bromo-4-phenyl-1H-quinolin-2-one
• Synonyms: 3-Acetyl-6-bromo-4-phenylquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD00186623
• PubChem SID: 162097749
• PubChem CID: 678847

CALCULATED PROPERTIES

• Acid pKa: 12.664388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7159622
• LogD (pH = 7.4): 3.71596
• Log P: 3.7159622
• Molar Refractivity: 96.0801 cm^3
• Polarizability: 32.213993 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.481

Product Information

• Purity: 95+%