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

• ChemBase ID: 115393
• Molecular Formular: C16H14BrNO2
• Molecular Mass: 332.19186
• Monoisotopic Mass: 331.02079069
• SMILES: C1(=O)N(CCc2c1cccc2O)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)CN1CCc2c(C1=O)cccc2O
• InChI: InChI=1S/C16H14BrNO2/c17-12-6-4-11(5-7-12)10-18-9-8-13-14(16(18)20)2-1-3-15(13)19/h1-7,19H,8-10H2
• InChIKey: JWPDVXBXPUTVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986504
• PubChem SID: 162101303
• PubChem CID: 33677125

CALCULATED PROPERTIES

• Acid pKa: 8.646521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5004792
• LogD (pH = 7.4): 3.4770048
• Log P: 3.5007873
• Molar Refractivity: 82.4557 cm^3
• Polarizability: 30.902605 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.584

Product Information

• Purity: 95+%