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

• ChemBase ID: 804525
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: c1cc2c(cc1)C(=O)CN(C2)Cc1ccccc1
• Canonical SMILES: O=C1CN(Cc2ccccc2)Cc2c1cccc2
• InChI: InChI=1S/C16H15NO/c18-16-12-17(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-9H,10-12H2
• InChIKey: XMROQWKQZGYVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,2,3,4-tetrahydroisoquinolin-4-one
• IUPAC Traditional name: 2-benzyl-1,3-dihydroisoquinolin-4-one
• Synonyms: 2-BENZYL-2,3-DIHYDROISOQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 53667-19-9

CALCULATED PROPERTIES

• Acid pKa: 16.843502
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8192286
• LogD (pH = 7.4): 2.8970048
• Log P: 2.8980923
• Molar Refractivity: 73.057 cm^3
• Polarizability: 28.1705 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%