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

• ChemBase ID: 267883
• Molecular Formular: C9H5BrFNO
• Molecular Mass: 242.0445032
• Monoisotopic Mass: 240.95385401
• SMILES: c12c(c(cc(c2)Br)F)[nH]ccc1=O
• Canonical SMILES: Brc1cc(F)c2c(c1)c(=O)cc[nH]2
• InChI: InChI=1S/C9H5BrFNO/c10-5-3-6-8(13)1-2-12-9(6)7(11)4-5/h1-4H,(H,12,13)
• InChIKey: WDEWJCNNJOEGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-bromo-8-fluoro-1H-quinolin-4-one
• Synonyms: 6-bromo-8-fluoro-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD09861332
• PubChem SID: 164323793
• PubChem CID: 43532004

CALCULATED PROPERTIES

• Acid pKa: 9.750853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8613613
• LogD (pH = 7.4): 2.859549
• Log P: 2.8613846
• Molar Refractivity: 52.8579 cm^3
• Polarizability: 18.735895 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%