6-fluoro-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 67028
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: [nH]1c(=O)cnc2cc(ccc12)F
• Canonical SMILES: Fc1ccc2c(c1)ncc(=O)[nH]2
• InChI: InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12)
• InChIKey: SBPUELVBFXEMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 6-fluoro-1H-quinoxalin-2-one
• Synonyms: 6-Fluoroquinoxalin-2(1H)-one

Database IDs

• CAS Number: 55687-23-5
• MDL Number: MFCD09834133
• PubChem SID: 162032764
• PubChem CID: 12686386

CALCULATED PROPERTIES

• Acid pKa: 11.8048115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.40427
• LogD (pH = 7.4): 1.4042586
• Log P: 1.404275
• Molar Refractivity: 44.6813 cm^3
• Polarizability: 14.923861 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%