ethyl 3-(pyrazin-2-yl)-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 116770
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: n1c(onc1c1nccnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1cnccn1
• InChI: InChI=1S/C9H8N4O3/c1-2-15-9(14)8-12-7(13-16-8)6-5-10-3-4-11-6/h3-5H,2H2,1H3
• InChIKey: DTJXMBZGNOWSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(pyrazin-2-yl)-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-(pyrazin-2-yl)-1,2,4-oxadiazole-5-carboxylate
• Synonyms: Ethyl 3-(2-pyrazinyl)-1,2,4-oxadiazole-5-carboxylate

Database IDs

• MDL Number: MFCD16653106
• PubChem SID: 162101734
• PubChem CID: 33679128

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46819642
• LogD (pH = 7.4): 0.46819672
• Log P: 0.46819672
• Molar Refractivity: 63.6505 cm^3
• Polarizability: 20.341133 Å^3
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.25447

Product Information

• Purity: 95+%