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

• ChemBase ID: 253473
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: C1(=O)Nc2c(CC1c1ccccc1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2CC1c1ccccc1
• InChI: InChI=1S/C15H13NO/c17-15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16-15/h1-9,13H,10H2,(H,16,17)
• InChIKey: WIGSEVPKWYDXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1022-66-8
• MDL Number: MFCD09040531
• PubChem SID: 164309383
• PubChem CID: 13836253

CALCULATED PROPERTIES

• Acid pKa: 13.522924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1934092
• LogD (pH = 7.4): 3.1934087
• Log P: 3.1934092
• Molar Refractivity: 68.8554 cm^3
• Polarizability: 25.931791 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%