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

• ChemBase ID: 266875
• Molecular Formular: C9H7BrFNO
• Molecular Mass: 244.0603832
• Monoisotopic Mass: 242.96950407
• SMILES: N1c2cc(c(cc2CCC1=O)Br)F
• Canonical SMILES: O=C1CCc2c(N1)cc(c(c2)Br)F
• InChI: InChI=1S/C9H7BrFNO/c10-6-3-5-1-2-9(13)12-8(5)4-7(6)11/h3-4H,1-2H2,(H,12,13)
• InChIKey: QHBQAFBBDSHWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-bromo-7-fluoro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-bromo-7-fluoro-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD12174779
• PubChem SID: 164322785
• PubChem CID: 43457689

CALCULATED PROPERTIES

• Acid pKa: 13.350263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4280734
• LogD (pH = 7.4): 2.428073
• Log P: 2.4280734
• Molar Refractivity: 52.0251 cm^3
• Polarizability: 19.002417 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.65

Product Information

• Purity: 95%