2-phenyl-5,6,7,8-tetrahydroquinolin-5-one

• ChemBase ID: 813935
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: C1Cc2c(C(=O)C1)ccc(n2)c1ccccc1
• Canonical SMILES: O=C1CCCc2c1ccc(n2)c1ccccc1
• InChI: InChI=1S/C15H13NO/c17-15-8-4-7-14-12(15)9-10-13(16-14)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
• InChIKey: HNQZNFAFMWZBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 2-phenyl-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 2-phenyl-7,8-dihydroquinolin-5(6H)-one

Database IDs

• CAS Number: 59838-62-9

CALCULATED PROPERTIES

• Acid pKa: 16.021559
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.969788
• LogD (pH = 7.4): 2.9704356
• Log P: 2.970444
• Molar Refractivity: 66.5102 cm^3
• Polarizability: 27.138014 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%