ethyl 5-ethyl-1,2,4-oxadiazole-3-carboxylate

• ChemBase ID: 287897
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: O=C(c1noc(CC)n1)OCC
• Canonical SMILES: CCOC(=O)c1noc(n1)CC
• InChI: InChI=1S/C7H10N2O3/c1-3-5-8-6(9-12-5)7(10)11-4-2/h3-4H2,1-2H3
• InChIKey: AWXGONDMMURUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethyl-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-ethyl-1,2,4-oxadiazole-3-carboxylate
• Synonyms: Ethyl 5-ethyl-1,2,4-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 1245645-77-5
• MDL Number: MFCD17011733
• PubChem SID: 180673428
• PubChem CID: 46835430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3542482
• LogD (pH = 7.4): 1.3542482
• Log P: 1.3542482
• Molar Refractivity: 42.1765 cm^3
• Polarizability: 15.463074 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%