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

• ChemBase ID: 15000
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: n1c(noc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nocn1
• InChI: InChI=1S/C5H6N2O3/c1-2-9-5(8)4-6-3-10-7-4/h3H,2H2,1H3
• InChIKey: ZOQYOUPZOHBXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 1,2,4-oxadiazole-3-carboxylate
• Synonyms: Ethyl-1,2,4-oxadiazole-3-carboxylate; 3-(Ethoxycarbonyl)-1,2,4-oxadiazole; Ethyl 1,2,4-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 16223-25-9; 39512-59-9
• MDL Number: MFCD06245497
• PubChem SID: 160978307
• PubChem CID: 2760947

CALCULATED PROPERTIES

• Acid pKa: 19.381184
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46741197
• LogD (pH = 7.4): 0.46741197
• Log P: 0.46741197
• Molar Refractivity: 33.1089 cm^3
• Polarizability: 11.923308 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C; 41-43°C
• Boiling Point: 88-90°C/2.25mm; 88-90°C/3mm
• Hydrophobicity(logP): -0.573

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%