4-phenyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 804731
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c1cc2c(cc1)C(CC(=O)N2)c1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)c1ccccc1
• InChI: InChI=1S/C15H13NO/c17-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)16-15/h1-9,13H,10H2,(H,16,17)
• InChIKey: DEJKVLIJTMGIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-phenyl-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-PHENYL-3,4-DIHYDROQUINOLIN-2(1H)-ONE

Database IDs

• CAS Number: 4888-33-9

CALCULATED PROPERTIES

• Acid pKa: 13.759241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9374418
• LogD (pH = 7.4): 2.9374418
• Log P: 2.9374418
• Molar Refractivity: 68.8295 cm^3
• Polarizability: 25.931427 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%