8-bromo-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 814490
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c1c(c2c(cc1)CCNC2=O)Br
• Canonical SMILES: O=C1NCCc2c1c(Br)ccc2
• InChI: InChI=1S/C9H8BrNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-3H,4-5H2,(H,11,12)
• InChIKey: KNOUCIUGFVUKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 8-bromo-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 8-bromo-3,4-dihydroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 1159811-99-0

CALCULATED PROPERTIES

• Acid pKa: 13.370278
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8562032
• LogD (pH = 7.4): 1.8562028
• Log P: 1.8562033
• Molar Refractivity: 50.9655 cm^3
• Polarizability: 18.964813 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%