6,7-diamino-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 166836
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1(c(cc2c(c1)[nH]c(=O)c(=O)[nH]2)N)N
• Canonical SMILES: Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1N
• InChI: InChI=1S/C8H8N4O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,9-10H2,(H,11,13)(H,12,14)
• InChIKey: UQFVBUQKARNKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diamino-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6,7-diamino-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6,7-Diamino-1,4-dihydro-2,3-quinoxalinedione Hydrochloride; 6,7-Diamino-2,3-dihydroxyquinoxaline Dihydrochloride; 6,7-Diaminoquinoxaline-2,3-dione, Dihydrochloride

Database IDs

• CAS Number: 17498-26-9
• PubChem SID: 162260969
• PubChem CID: 381320

CALCULATED PROPERTIES

• Acid pKa: 10.720391
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.029985
• LogD (pH = 7.4): -1.0264901
• Log P: -1.0262455
• Molar Refractivity: 54.336 cm^3
• Polarizability: 18.04059 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform:Methanol (1:1); DMSO
• Apperance: Yellow to Light Brown Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D416800

Reacts with aldehydes to produce highly fluorescent imidazole derivatives. A fluorometric labeling reagent.