7-fluoro-4,6-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 53747
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: c12c(N(CC(=O)N1)C)cc(c(c2)F)C
• Canonical SMILES: O=C1CN(C)c2c(N1)cc(c(c2)C)F
• InChI: InChI=1S/C10H11FN2O/c1-6-3-9-8(4-7(6)11)12-10(14)5-13(9)2/h3-4H,5H2,1-2H3,(H,12,14)
• InChIKey: UVGXTYHYRQMILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4,6-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-fluoro-4,6-dimethyl-1,3-dihydroquinoxalin-2-one
• Synonyms: 7-Fluoro-4,6-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD18157666
• PubChem SID: 162058510
• PubChem CID: 53396471

CALCULATED PROPERTIES

• Acid pKa: 12.959104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6764524
• LogD (pH = 7.4): 1.6764512
• Log P: 1.6764524
• Molar Refractivity: 54.0481 cm^3
• Polarizability: 18.93013 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%