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

• ChemBase ID: 115387
• Molecular Formular: C16H14FNO2
• Molecular Mass: 271.2862632
• Monoisotopic Mass: 271.10085691
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCc2c1cccc2O
• Canonical SMILES: Fc1ccccc1CN1CCc2c(C1=O)cccc2O
• InChI: InChI=1S/C16H14FNO2/c17-14-6-2-1-4-11(14)10-18-9-8-12-13(16(18)20)5-3-7-15(12)19/h1-7,19H,8-10H2
• InChIKey: DADMKYNCRLYDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652877
• PubChem SID: 162100272
• PubChem CID: 33677102

CALCULATED PROPERTIES

• Acid pKa: 8.646505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8744285
• LogD (pH = 7.4): 2.8509533
• Log P: 2.8747365
• Molar Refractivity: 75.0493 cm^3
• Polarizability: 27.81581 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.937

Product Information

• Purity: 95+%