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

• ChemBase ID: 245062
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C1(=O)c2c(c(Br)ccc2)CCN1
• Canonical SMILES: O=C1NCCc2c1cccc2Br
• InChI: InChI=1S/C9H8BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5H2,(H,11,12)
• InChIKey: LYXUIQHDUVHEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-bromo-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5-bromo-1,2,3,4-tetrahydroisoquinolin-1-one; 5-Bromo-3,4-dihydroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 1109230-25-2
• MDL Number: MFCD11847788
• PubChem SID: 164300972
• PubChem CID: 21865472

CALCULATED PROPERTIES

• Acid pKa: 14.423047
• 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: 18.96276 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%; 95+%; 98%