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

• ChemBase ID: 239088
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C1(=O)c2c(ccc(c2)Br)CCN1
• Canonical SMILES: Brc1ccc2c(c1)C(=O)NCC2
• InChI: InChI=1S/C9H8BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: DRDDOAWCDDBYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 7-bromo-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 7-bromo-1,2,3,4-tetrahydroisoquinolin-1-one; 7-Bromo-3,4-dihydro-2H-isoquinolin-1-one

Database IDs

• CAS Number: 891782-60-8
• MDL Number: MFCD08437642
• PubChem SID: 164294998
• PubChem CID: 25067330

CALCULATED PROPERTIES

• Acid pKa: 14.423345
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8562032
• LogD (pH = 7.4): 1.8562033
• Log P: 1.8562033
• Molar Refractivity: 50.9655 cm^3
• Polarizability: 18.962065 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%; 95+%; 98%