ethyl 3-hydroxyquinoxaline-2-carboxylate

• ChemBase ID: 34393
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nc2c(nc1O)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2ccccc2nc1O
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)9-10(14)13-8-6-4-3-5-7(8)12-9/h3-6H,2H2,1H3,(H,13,14)
• InChIKey: MIIFHRBUBUHJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxyquinoxaline-2-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxyquinoxaline-2-carboxylate
• Synonyms: Ethyl 3-hydroxyquinoxaline-2-carboxylate

Database IDs

• MDL Number: MFCD00054595
• PubChem SID: 160997700
• PubChem CID: 248643

CALCULATED PROPERTIES

• Acid pKa: 11.696482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7861054
• LogD (pH = 7.4): 2.7860842
• Log P: 2.7861059
• Molar Refractivity: 56.1467 cm^3
• Polarizability: 22.939169 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false