6-amino-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 114856
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(N)cc2
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,9H2,(H,10,12)(H,11,13)
• InChIKey: DNCKPMPEGDANJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-amino-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-Amino-1,4-dihydro-quinoxaline-2,3-dione; 6-amino-1,4-dihydroquinoxaline-2,3-dione

Database IDs

• CAS Number: 6973-93-9
• MDL Number: MFCD07643256; MFCD00843571
• PubChem SID: 162099697
• PubChem CID: 96030

CALCULATED PROPERTIES

• Acid pKa: 10.38712
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.20062959
• LogD (pH = 7.4): -0.19778618
• Log P: -0.19731954
• Molar Refractivity: 49.6356 cm^3
• Polarizability: 16.874945 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 352 - 354°C
• Partition Coefficient: 0.10853
• Hydrophobicity(logP): -1.519

Product Information

• Purity: 95%; 95+%