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

• ChemBase ID: 814169
• Molecular Formular: C5H5ClN2O3
• Molecular Mass: 176.5578
• Monoisotopic Mass: 175.99886971
• SMILES: o1c(nnc1Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)Cl
• InChI: InChI=1S/C5H5ClN2O3/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3
• InChIKey: RFCJWHIXWZVPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-19-4

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.40652966
• Log P: 0.40652966
• Molar Refractivity: 38.2606 cm^3
• Polarizability: 14.071031 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40652966

PROPERTIES

Product Information

• Purity: 98%