6-benzoyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 264930
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: N1c2c(cc(C(=O)c3ccccc3)cc2)CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H13NO2/c18-15-9-7-12-10-13(6-8-14(12)17-15)16(19)11-4-2-1-3-5-11/h1-6,8,10H,7,9H2,(H,17,18)
• InChIKey: BGGBOXVSGGCWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzoyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-benzoyl-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-benzoyl-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD12653671
• PubChem SID: 164320840
• PubChem CID: 14373255

CALCULATED PROPERTIES

• Acid pKa: 13.37121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.975972
• LogD (pH = 7.4): 2.9759715
• Log P: 2.975972
• Molar Refractivity: 74.7614 cm^3
• Polarizability: 27.967106 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%