8-bromo-1,4-dihydroquinolin-4-one

• ChemBase ID: 268354
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c12c([nH]ccc1=O)c(Br)ccc2
• Canonical SMILES: Brc1cccc2c1[nH]ccc2=O
• InChI: InChI=1S/C9H6BrNO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-5H,(H,11,12)
• InChIKey: HLALMUWUZUGIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-bromo-1H-quinolin-4-one
• Synonyms: 8-bromo-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD00272389
• PubChem SID: 164324264
• PubChem CID: 12403682

CALCULATED PROPERTIES

• Acid pKa: 10.707848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.71868
• LogD (pH = 7.4): 2.7184796
• Log P: 2.7186825
• Molar Refractivity: 52.6415 cm^3
• Polarizability: 18.89282 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%