quinoxaline-2,3-diol

• ChemBase ID: 87201
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c(c(nc2ccccc12)O)O
• Canonical SMILES: Oc1nc2ccccc2nc1O
• InChI: InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)
• InChIKey: ABJFBJGGLJVMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-2,3-diol
• IUPAC Traditional name: quinoxaline-2,3-diol
• Synonyms: 2,3(1H,4H)-Quinoxalinedione; 2,3-Quinoxalinediol; 2,3-Dihydroxyquinoxaline; 2,3-dihydroxyquinoxaline 98%; quinoxaline-2,3-diol; 2,3[1H,4H]-Quinoxalinedione; 2,3-DIHYDROXYQUINOXALINE; 2,3(1H,4H)-喹喔啉二酮; 喹喔啉-2,3-二羟基; 2,3-二羟基喹喔啉

Database IDs

• CAS Number: 15804-19-0; 6287-20-3
• EC Number: 239-901-0
• MDL Number: MFCD00006723
• Beilstein Number: 136884
• PubChem SID: 24848683; 162074317
• PubChem CID: 27491

CALCULATED PROPERTIES

• Acid pKa: 11.211089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8808616
• LogD (pH = 7.4): 1.8807967
• Log P: 1.8808628
• Molar Refractivity: 42.0392 cm^3
• Polarizability: 17.266867 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: VD2100000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Pharmacology Properties

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

MP Biomedicals - 02157751

(2,3[1H,4H]-Quinoxalinedione)

Sigma Aldrich - 144789

Packaging
100 g in glass bottle
25 g in poly bottle