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

• ChemBase ID: 283287
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N1c2cc(ccc2CCC1=O)Br
• Canonical SMILES: Brc1cc2NC(=O)CCc2cc1
• InChI: InChI=1S/C9H8BrNO/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1,3,5H,2,4H2,(H,11,12)
• InChIKey: JEZXCJXCRWALSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-bromo-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-bromo-1,2,3,4-tetrahydroquinolin-2-one; 7-Bromo-3,4-dihydroquinolin-2(1H)-one

Database IDs

• CAS Number: 14548-51-7
• MDL Number: MFCD09878790
• PubChem SID: 180668818
• PubChem CID: 27281844

CALCULATED PROPERTIES

• Acid pKa: 13.646167
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2853715
• LogD (pH = 7.4): 2.2853713
• Log P: 2.2853715
• Molar Refractivity: 51.8087 cm^3
• Polarizability: 19.149807 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.417

Product Information

• Purity: 95%; 95+%