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

• ChemBase ID: 264835
• Molecular Formular: C15H10BrNO
• Molecular Mass: 300.15
• Monoisotopic Mass: 298.99457595
• SMILES: c1([nH]c2c(c(=O)c1)cc(cc2)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cc([nH]2)c1ccccc1
• InChI: InChI=1S/C15H10BrNO/c16-11-6-7-13-12(8-11)15(18)9-14(17-13)10-4-2-1-3-5-10/h1-9H,(H,17,18)
• InChIKey: VJUYMVFNCPTYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-phenyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-bromo-2-phenyl-1H-quinolin-4-one
• Synonyms: 6-bromo-2-phenyl-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD02179775
• PubChem SID: 164320745
• PubChem CID: 13791644

CALCULATED PROPERTIES

• Acid pKa: 10.6536665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.016581
• LogD (pH = 7.4): 4.016357
• Log P: 4.0165873
• Molar Refractivity: 78.3246 cm^3
• Polarizability: 28.433434 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.302

Product Information

• Purity: 95%