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

• ChemBase ID: 800553
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C1C(=O)c2c(CC1)ccc(n2)Br
• Canonical SMILES: Brc1ccc2c(n1)C(=O)CCC2
• InChI: InChI=1S/C9H8BrNO/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h4-5H,1-3H2
• InChIKey: BKYDAQKNEJLCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.452535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.423577
• LogD (pH = 7.4): 2.4235773
• Log P: 2.4235773
• Molar Refractivity: 50.2628 cm^3
• Polarizability: 19.02628 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%