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

• ChemBase ID: 291194
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: O=C1NC(c2ccccc2)c2c(cccc2)C1
• Canonical SMILES: O=C1Cc2ccccc2C(N1)c1ccccc1
• InChI: InChI=1S/C15H13NO/c17-14-10-12-8-4-5-9-13(12)15(16-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)
• InChIKey: IAOCKKZVKNCZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-one
• IUPAC Traditional name: 1-phenyl-2,4-dihydro-1H-isoquinolin-3-one
• Synonyms: 1-Phenyl-1,2-dihydroisoquinolin-3(4H)-one

Database IDs

• CAS Number: 17507-05-0
• MDL Number: MFCD00089450
• PubChem SID: 180676725
• PubChem CID: 28576

CALCULATED PROPERTIES

• Acid pKa: 12.122113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.563195
• LogD (pH = 7.4): 2.5631878
• Log P: 2.563195
• Molar Refractivity: 66.9219 cm^3
• Polarizability: 25.936756 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%