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

• ChemBase ID: 286844
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: O=C1Nc2c(c(Br)ccc2)CC1
• Canonical SMILES: Brc1cccc2c1CCC(=O)N2
• InChI: InChI=1S/C9H8BrNO/c10-7-2-1-3-8-6(7)4-5-9(12)11-8/h1-3H,4-5H2,(H,11,12)
• InChIKey: JGPDEKZRPAVYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 5-bromo-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 5-Bromo-3,4-dihydroquinolin-2(1H)-one

Database IDs

• CAS Number: 880094-83-7
• PubChem SID: 180672375
• PubChem CID: 53249793

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.645243
• 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: 19.150507 Å^3
• Polar Surface Area: 29.1 Å^2

PROPERTIES

Product Information

• Purity: 95+%