ethyl quinoxaline-6-carboxylate

• ChemBase ID: 84563
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c2cc(ccc2ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C11H10N2O2/c1-2-15-11(14)8-3-4-9-10(7-8)13-6-5-12-9/h3-7H,2H2,1H3
• InChIKey: KGGWBCOZLWDYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl quinoxaline-6-carboxylate
• IUPAC Traditional name: ethyl quinoxaline-6-carboxylate
• Synonyms: 6-(Ethoxycarbonyl)quinoxaline; Ethyl quinoxaline-6-carboxylate

Database IDs

• CAS Number: 6924-72-7
• MDL Number: MFCD09998746
• PubChem SID: 162071679
• PubChem CID: 21764871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6593487
• LogD (pH = 7.4): 1.6593632
• Log P: 1.6593633
• Molar Refractivity: 54.2243 cm^3
• Polarizability: 22.318539 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant