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

• ChemBase ID: 115390
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C1(=O)N(CCc2c1cccc2O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1=O)cccc2O
• InChI: InChI=1S/C17H17NO3/c1-21-13-7-5-12(6-8-13)11-18-10-9-14-15(17(18)20)3-2-4-16(14)19/h2-8,19H,9-11H2,1H3
• InChIKey: YVLWXBOYIWNIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652878
• PubChem SID: 162100518
• PubChem CID: 33677114

CALCULATED PROPERTIES

• Acid pKa: 8.646521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5740554
• LogD (pH = 7.4): 2.550581
• Log P: 2.5743632
• Molar Refractivity: 81.2961 cm^3
• Polarizability: 30.664452 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.742

Product Information

• Purity: 95+%