ethyl 3-methylquinoxaline-2-carboxylate

• ChemBase ID: 61890
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(nc2c(nc1C)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2ccccc2nc1C
• InChI: InChI=1S/C12H12N2O2/c1-3-16-12(15)11-8(2)13-9-6-4-5-7-10(9)14-11/h4-7H,3H2,1-2H3
• InChIKey: IRZHLIWGVQPMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3885-38-9
• MDL Number: MFCD02182648
• PubChem SID: 162027629
• PubChem CID: 589024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9765742
• LogD (pH = 7.4): 1.9765837
• Log P: 1.9765838
• Molar Refractivity: 58.4438 cm^3
• Polarizability: 24.092783 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%