5-hydroxy-2-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 115391
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: C1(=O)N(CCc2c1cccc2O)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCc2c(C1=O)cccc2O
• InChI: InChI=1S/C17H17NO2/c1-12-5-7-13(8-6-12)11-18-10-9-14-15(17(18)20)3-2-4-16(14)19/h2-8,19H,9-11H2,1H3
• InChIKey: ANJBVSIPUXEOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-hydroxy-2-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
• Synonyms: 5-hydroxy-2-(4-methylbenzyl)-3,4-dihydroisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD16652879
• PubChem SID: 162100071
• PubChem CID: 33677118

CALCULATED PROPERTIES

• Acid pKa: 8.646521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.245148
• LogD (pH = 7.4): 3.2216737
• Log P: 3.245456
• Molar Refractivity: 79.8741 cm^3
• Polarizability: 29.913422 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.084

Product Information

• Purity: 95+%