6-bromo-1,4-dihydroquinolin-4-one

• ChemBase ID: 264635
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c12c(=O)cc[nH]c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cc[nH]2
• InChI: InChI=1S/C9H6BrNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-5H,(H,11,12)
• InChIKey: XKLBNOHKHRAXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-bromo-1H-quinolin-4-one
• Synonyms: 6-bromo-1,4-dihydroquinolin-4-one; 6-Bromoquinolin-4-ol

Database IDs

• CAS Number: 145369-94-4
• MDL Number: MFCD00272435
• PubChem SID: 164320545
• PubChem CID: 12403680

CALCULATED PROPERTIES

• Acid pKa: 11.0791645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7186792
• LogD (pH = 7.4): 2.7185962
• Log P: 2.7186825
• Molar Refractivity: 52.6415 cm^3
• Polarizability: 18.890629 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%; 96%