2-bromo-5,6,7,8-tetrahydroquinolin-6-one

• ChemBase ID: 800544
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C1Cc2c(CC1=O)ccc(n2)Br
• Canonical SMILES: O=C1CCc2c(C1)ccc(n2)Br
• InChI: InChI=1S/C9H8BrNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1,4H,2-3,5H2
• InChIKey: HBHKTCCOTOZZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 2-bromo-7,8-dihydro-5H-quinolin-6-one
• Synonyms: 2-BROMO-7,8-DIHYDROQUINOLIN-6(5H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.839792
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8767941
• LogD (pH = 7.4): 1.8768002
• Log P: 1.8768004
• Molar Refractivity: 50.0659 cm^3
• Polarizability: 19.036621 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%