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

• ChemBase ID: 54118
• Molecular Formular: C6H7ClN2O3
• Molecular Mass: 190.58438
• Monoisotopic Mass: 190.01451977
• SMILES: c1(C(=O)OCC)nc(on1)CCl
• Canonical SMILES: CCOC(=O)c1noc(n1)CCl
• InChI: InChI=1S/C6H7ClN2O3/c1-2-11-6(10)5-8-4(3-7)12-9-5/h2-3H2,1H3
• InChIKey: AUTFGCQEAOOQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
• Synonyms: Ethyl 5-chloromethyl-[1,2,4]oxadiazole-3-carboxylate; Ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 1009620-97-6
• MDL Number: MFCD11052346
• PubChem SID: 162058881
• PubChem CID: 42605226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2824589
• LogD (pH = 7.4): 1.2824589
• Log P: 1.2824589
• Molar Refractivity: 42.3028 cm^3
• Polarizability: 15.665429 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%