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

• ChemBase ID: 75545
• Molecular Formular: C8H4Cl2N2O2
• Molecular Mass: 231.03556
• Monoisotopic Mass: 229.96498274
• SMILES: [nH]1c(=O)c(=O)[nH]c2cc(c(cc12)Cl)Cl
• Canonical SMILES: Clc1cc2[nH]c(=O)c(=O)[nH]c2cc1Cl
• InChI: InChI=1S/C8H4Cl2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)
• InChIKey: AVBSIKMUAFYZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6,7-dichloro-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6,7-Dichloro-2,3-quinoxalinedione; DCQX; 6,7-Dichloroquinoxaline-2,3-dione; 6,7-Dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline; 6,7-Dichloro-1,4-dihydroquinoxaline-2,3-dione 98%; 6,7-dichloroquinoxaline-2,3(1H,4H)-dione; 2,3-Quinoxalinedione, 6,7-dichloro-1,4-dihydro-

Database IDs

• CAS Number: 25983-13-5
• MDL Number: MFCD00078575
• PubChem SID: 24277975; 162040463
• PubChem CID: 1845

CALCULATED PROPERTIES

• Acid pKa: 10.101425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8396854
• LogD (pH = 7.4): 1.838876
• Log P: 1.8396958
• Molar Refractivity: 54.5448 cm^3
• Polarizability: 19.645033 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >310°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066), GRIN1(2902)rat ... Gria1(50592), Grik1(29559), Grin2a(24409)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H4Cl2N2O2

DETAILS

Sigma Aldrich - D133

Biochem/physiol Actions
Antagonist at the NMDA glutamate receptor glycine site.