ethyl 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoate

• ChemBase ID: 268418
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: n1c(oc(n1)CCC(=O)OCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)CCc1nnc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H13ClN2O3/c1-2-18-12(17)8-7-11-15-16-13(19-11)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3
• InChIKey: VFCLZKCTZSQYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoate
• IUPAC Traditional name: ethyl 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoate
• Synonyms: ethyl 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoate

Database IDs

• MDL Number: MFCD16622112
• PubChem SID: 164324328
• PubChem CID: 47003311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0341299
• LogD (pH = 7.4): 2.0341299
• Log P: 2.0341299
• Molar Refractivity: 81.7417 cm^3
• Polarizability: 27.609816 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.871

Product Information

• Purity: 95%