8-bromo-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 799381
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c1c(c2c(cc1)CCC(=O)N2)Br
• Canonical SMILES: O=C1CCc2c(N1)c(Br)ccc2
• InChI: InChI=1S/C9H8BrNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-3H,4-5H2,(H,11,12)
• InChIKey: FRVJKZDEBVYRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 8-bromo-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 8-bromo-3,4-dihydroquinolin-2(1H)-one

Database IDs

• CAS Number: 67805-68-9

CALCULATED PROPERTIES

• Acid pKa: 12.755918
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2853715
• LogD (pH = 7.4): 2.2853696
• Log P: 2.2853715
• Molar Refractivity: 51.8087 cm^3
• Polarizability: 19.154213 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%