6-(2-bromoacetyl)-7-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 269735
• Molecular Formular: C11H9BrFNO2
• Molecular Mass: 286.0970632
• Monoisotopic Mass: 284.98006875
• SMILES: c1(c(cc2NC(=O)CCc2c1)F)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc2CCC(=O)Nc2cc1F
• InChI: InChI=1S/C11H9BrFNO2/c12-5-10(15)7-3-6-1-2-11(16)14-9(6)4-8(7)13/h3-4H,1-2,5H2,(H,14,16)
• InChIKey: DMSOZRYLFABEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12174769
• PubChem SID: 164325645
• PubChem CID: 43457519

CALCULATED PROPERTIES

• Acid pKa: 13.04549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9398074
• LogD (pH = 7.4): 1.9398065
• Log P: 1.9398074
• Molar Refractivity: 62.5418 cm^3
• Polarizability: 22.678465 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%