2-benzyl-5-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 115440
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: C1(=O)N(CCc2c1cccc2O)Cc1ccccc1
• Canonical SMILES: O=C1N(CCc2c1cccc2O)Cc1ccccc1
• InChI: InChI=1S/C16H15NO2/c18-15-8-4-7-14-13(15)9-10-17(16(14)19)11-12-5-2-1-3-6-12/h1-8,18H,9-11H2
• InChIKey: UDVYFBKUGQIOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 2-benzyl-5-hydroxy-3,4-dihydroisoquinolin-1-one
• Synonyms: 2-benzyl-5-hydroxy-3,4-dihydroisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD11986534
• PubChem SID: 162100077
• PubChem CID: 33677305

CALCULATED PROPERTIES

• Acid pKa: 8.646521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7317266
• LogD (pH = 7.4): 2.7082522
• Log P: 2.7320344
• Molar Refractivity: 74.8329 cm^3
• Polarizability: 28.14832 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.786

Product Information

• Purity: 95%