7-fluoro-4-methyl-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 283320
• Molecular Formular: C9H9FN2O
• Molecular Mass: 180.1789632
• Monoisotopic Mass: 180.06989114
• SMILES: N1(c2c(NC(=O)C1)cc(cc2)F)C
• Canonical SMILES: CN1CC(=O)Nc2c1ccc(c2)F
• InChI: InChI=1S/C9H9FN2O/c1-12-5-9(13)11-7-4-6(10)2-3-8(7)12/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: JLHJQEALGKKBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17215463
• PubChem SID: 180668851
• PubChem CID: 54595724

CALCULATED PROPERTIES

• Acid pKa: 12.653312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.163031
• LogD (pH = 7.4): 1.1630287
• Log P: 1.163031
• Molar Refractivity: 49.0069 cm^3
• Polarizability: 17.175875 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%