6,7-difluoro-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 272741
• Molecular Formular: C8H4F2N2O
• Molecular Mass: 182.1269664
• Monoisotopic Mass: 182.0291692
• SMILES: n1c2c([nH]c(=O)c1)cc(c(c2)F)F
• Canonical SMILES: Fc1cc2ncc(=O)[nH]c2cc1F
• InChI: InChI=1S/C8H4F2N2O/c9-4-1-6-7(2-5(4)10)12-8(13)3-11-6/h1-3H,(H,12,13)
• InChIKey: XBFHNYFFPYZZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoro-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 6,7-difluoro-1H-quinoxalin-2-one
• Synonyms: 6,7-difluoro-1,2-dihydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD02320316
• PubChem SID: 164328651
• PubChem CID: 6324339

CALCULATED PROPERTIES

• Acid pKa: 11.5661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5469692
• LogD (pH = 7.4): 1.5469486
• Log P: 1.5469768
• Molar Refractivity: 44.8977 cm^3
• Polarizability: 14.748694 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%