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

• ChemBase ID: 43681
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c\1(=N/O)/c(=O)[nH]c2c([nH]1)cccc2
• Canonical SMILES: O/N=c\1/[nH]c2ccccc2[nH]c1=O
• InChI: InChI=1S/C8H7N3O2/c12-8-7(11-13)9-5-3-1-2-4-6(5)10-8/h1-4,13H,(H,9,11)(H,10,12)
• InChIKey: PQOJIECBMCIOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(hydroxyimino)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: (3E)-3-(hydroxyimino)-1,4-dihydroquinoxalin-2-one
• Synonyms: 3-(hydroxyimino)-1,2,3,4-tetrahydroquinoxalin-2-one; 1,4-Dihydro-2,3-quinoxalinedione 2-oxime

Database IDs

• MDL Number: MFCD08689712
• PubChem SID: 162048444
• PubChem CID: 11600763

CALCULATED PROPERTIES

• Acid pKa: 8.294344
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.64039236
• LogD (pH = 7.4): 0.5891868
• Log P: 0.6410862
• Molar Refractivity: 48.7569 cm^3
• Polarizability: 17.081621 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C; 262 - 264 °C; 262-264°C
• Hydrophobicity(logP): -1.187

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%