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

• ChemBase ID: 804526
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c1cc2c(cc1)C(=O)CN(C2)c1ccccc1
• Canonical SMILES: O=C1CN(Cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H13NO/c17-15-11-16(13-7-2-1-3-8-13)10-12-6-4-5-9-14(12)15/h1-9H,10-11H2
• InChIKey: CQVIOFNWDVRYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,2,3,4-tetrahydroisoquinolin-4-one
• IUPAC Traditional name: 2-phenyl-1,3-dihydroisoquinolin-4-one
• Synonyms: 2,3-DIHYDRO-2-PHENYLISOQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 101096-88-2

CALCULATED PROPERTIES

• Acid pKa: 15.804863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0647392
• LogD (pH = 7.4): 3.0647392
• Log P: 3.0647392
• Molar Refractivity: 68.9429 cm^3
• Polarizability: 25.92644 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%