(3E)-3-(hydroxyimino)-6,7-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 43685
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c\1(=N\O)/[nH]c2c([nH]c1=O)cc(c(c2)C)C
• Canonical SMILES: O/N=c\1/[nH]c2cc(C)c(cc2[nH]c1=O)C
• InChI: InChI=1S/C10H11N3O2/c1-5-3-7-8(4-6(5)2)12-10(14)9(11-7)13-15/h3-4,15H,1-2H3,(H,11,13)(H,12,14)
• InChIKey: SOKZJPKJRSYNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(hydroxyimino)-6,7-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: (3E)-3-(hydroxyimino)-6,7-dimethyl-1,4-dihydroquinoxalin-2-one
• Synonyms: 6,7-Dimethyl-1,4-dihydro-2,3-quinoxalinedione 2-oxime

Database IDs

• CAS Number: 937601-74-6
• MDL Number: MFCD08689715
• PubChem SID: 162048448
• PubChem CID: 18526145

CALCULATED PROPERTIES

• Acid pKa: 8.582398
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5923336
• LogD (pH = 7.4): 1.569024
• Log P: 1.6679289
• Molar Refractivity: 58.8393 cm^3
• Polarizability: 20.592367 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294 °C; 292-294°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%