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

• ChemBase ID: 813941
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C1C(=O)c2c(CC1)c(ccn2)Br
• Canonical SMILES: O=C1CCCc2c1nccc2Br
• InChI: InChI=1S/C9H8BrNO/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h4-5H,1-3H2
• InChIKey: VADIYCBHQKAVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5,6,7,8-tetrahydroquinolin-8-one
• IUPAC Traditional name: 4-bromo-6,7-dihydro-5H-quinolin-8-one
• Synonyms: 4-bromo-6,7-dihydroquinolin-8(5H)-one

Database IDs

• CAS Number: 1196155-16-4

CALCULATED PROPERTIES

• Acid pKa: 15.428342
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2180138
• LogD (pH = 7.4): 2.2180548
• Log P: 2.2180552
• Molar Refractivity: 49.4206 cm^3
• Polarizability: 18.973932 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%