ethyl 3-oxo-3,4-dihydroquinoxaline-2-carboxylate

• ChemBase ID: 51755
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2ccccc2[nH]c1=O
• 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-oxo-3,4-dihydroquinoxaline-2-carboxylate
• IUPAC Traditional name: ethyl 3-oxo-4H-quinoxaline-2-carboxylate
• Synonyms: Ethyl 3-oxo-3,4-dihydro-2-quinoxalinecarboxylate

Database IDs

• CAS Number: 36818-07-2
• MDL Number: MFCD00459589
• PubChem SID: 162056518
• PubChem CID: 248643

CALCULATED PROPERTIES

• Acid pKa: 10.909319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9245832
• LogD (pH = 7.4): 1.9244571
• Log P: 1.9245847
• Molar Refractivity: 60.2672 cm^3
• Polarizability: 21.517492 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97+%