ethyl pyrazine-2-carboxylate

• ChemBase ID: 33176
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)OCC)nccnc1
• Canonical SMILES: CCOC(=O)c1cnccn1
• InChI: InChI=1S/C7H8N2O2/c1-2-11-7(10)6-5-8-3-4-9-6/h3-5H,2H2,1H3
• InChIKey: SZYQPTAROQANMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pyrazine-2-carboxylate
• IUPAC Traditional name: 2-ethylpyrazine carboxylate
• Synonyms: Ethyl 2-Pyrazinecarboxylate; Ethyl Pyrazinecarboxylate; Ethyl Pyrazinoate; Pyrazinoic Acid Ethyl Ester; Ethyl pyrazine-2-carboxylate

Database IDs

• CAS Number: 6924-68-1
• MDL Number: MFCD00792887
• PubChem SID: 160996483
• PubChem CID: 81341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0840361
• LogD (pH = 7.4): 0.0840362
• Log P: 0.08403621
• Molar Refractivity: 38.1461 cm^3
• Polarizability: 14.849571 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false