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

• ChemBase ID: 67019
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: N1C(CC(=O)c2ccccc12)c1ccccc1
• Canonical SMILES: O=C1CC(Nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H13NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-9,14,16H,10H2
• InChIKey: PUCZUBFZQVSURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16619-14-0
• MDL Number: MFCD00098918
• PubChem SID: 162032755
• PubChem CID: 10889522

CALCULATED PROPERTIES

• Acid pKa: 12.175969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3761976
• LogD (pH = 7.4): 3.3762465
• Log P: 3.3762534
• Molar Refractivity: 69.0777 cm^3
• Polarizability: 25.928774 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%