disodium 6-cyano-7-nitroquinoxaline-2,3-bis(olate) hydrate

• ChemBase ID: 133270
• Molecular Formular: C9H4N4Na2O5
• Molecular Mass: 294.1314
• Monoisotopic Mass: 293.99770781
• SMILES: c1c(c(cc2c1nc(c(n2)[O-])[O-])[N+](=O)[O-])C#N.O.[Na+].[Na+]
• Canonical SMILES: N#Cc1cc2nc([O-])c(nc2cc1[N+](=O)[O-])[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C9H4N4O4.2Na.H2O/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5;;;/h1-2H,(H,11,14)(H,12,15);;;1H2/q;2*+1;/p-2
• InChIKey: LCDWHGXMFAZHEO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-cyano-7-nitroquinoxaline-2,3-bis(olate) hydrate
• IUPAC Traditional name: disodium 6-cyano-7-nitroquinoxaline-2,3-bis(olate) hydrate
• Synonyms: 6-Cyano-7-nitroquinoxaline-2,3-dione disodium salt hydrate; CNQX disodium salt hydrate

Database IDs

• CAS Number: 115066-14-3(freebase)
• MDL Number: MFCD09953908
• PubChem SID: 24277972; 162227547
• PubChem CID: 71308647

CALCULATED PROPERTIES

• Acid pKa: 9.374099
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6768861
• LogD (pH = 7.4): 1.6724315
• Log P: 1.6769432
• Molar Refractivity: 76.1861 cm^3
• Polarizability: 20.542305 Å^3
• Polar Surface Area: 141.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL; H2O: >5 mg/mL
• Apperance: orange to red solid

Safety Information

• Storage Condition: protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADORA1(134), ADORA2A(135), ADORA2B(136), ADORA3(140), GRIA1(2890), GRIA2(2891), GRIA3(2892), GRIA4(2893)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - C239

Biochem/physiol Actions
Potent, competitive AMPA/kainate receptor antagonist.