6-nitroquinoxaline-2,3-diol

• ChemBase ID: 142758
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: c1cc2c(cc1[N+](=O)[O-])nc(c(n2)O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc(c(n2)O)O
• InChI: InChI=1S/C8H5N3O4/c12-7-8(13)10-6-3-4(11(14)15)1-2-5(6)9-7/h1-3H,(H,9,12)(H,10,13)
• InChIKey: RYMLSFWVYNAKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroquinoxaline-2,3-diol
• IUPAC Traditional name: 6-nitroquinoxaline-2,3-diol
• Synonyms: 6-Nitroquinoxaline-2,3-dione; 6-Nitro-2,3-dihydroxyquinoxaline; 6-硝基喹喔啉-2,3-二酮; 6-硝基-2,3-二羟基喹喔啉

Database IDs

• CAS Number: 2379-56-8
• MDL Number: MFCD00450194
• PubChem SID: 24884271; 162236984
• PubChem CID: 4038142

CALCULATED PROPERTIES

• Acid pKa: 9.833618
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8208271
• LogD (pH = 7.4): 1.8192755
• Log P: 1.820847
• Molar Refractivity: 49.3639 cm^3
• Polarizability: 19.21759 Å^3
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 345-347 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Gria1(50592), Grik1(29559), Grin2a(24409)

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H5N3O4

DETAILS

Sigma Aldrich - 657239

Packaging
1, 10 g in glass bottle