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

• ChemBase ID: 814102
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C1Cc2c(CC1=O)cc(cn2)Br
• Canonical SMILES: Brc1cc2CC(=O)CCc2nc1
• InChI: InChI=1S/C9H8BrNO/c10-7-3-6-4-8(12)1-2-9(6)11-5-7/h3,5H,1-2,4H2
• InChIKey: WSVQCJCBGPEFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 3-bromo-7,8-dihydro-5H-quinolin-6-one
• Synonyms: 3-bromo-7,8-dihydroquinolin-6(5H)-one

Database IDs

• CAS Number: 1196157-23-9

CALCULATED PROPERTIES

• Acid pKa: 13.618678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6706953
• LogD (pH = 7.4): 1.6712708
• Log P: 1.6712785
• Molar Refractivity: 49.2237 cm^3
• Polarizability: 18.987776 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%