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

• ChemBase ID: 287898
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: O=C(c1noc(CCC)n1)OCC
• Canonical SMILES: CCOC(=O)c1noc(n1)CCC
• InChI: InChI=1S/C8H12N2O3/c1-3-5-6-9-7(10-13-6)8(11)12-4-2/h3-5H2,1-2H3
• InChIKey: VLOLVNJIFAVYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1245647-37-3
• MDL Number: MFCD17011734
• PubChem SID: 180673429
• PubChem CID: 46835431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7744874
• LogD (pH = 7.4): 1.7744874
• Log P: 1.7744874
• Molar Refractivity: 46.7775 cm^3
• Polarizability: 17.278076 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%