1-{1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}piperazine

• ChemBase ID: 255132
• Molecular Formular: C14H17ClN4O
• Molecular Mass: 292.76398
• Monoisotopic Mass: 292.10908886
• SMILES: n1c(onc1c1ccc(cc1)Cl)C(N1CCNCC1)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C(N1CCNCC1)C
• InChI: InChI=1S/C14H17ClN4O/c1-10(19-8-6-16-7-9-19)14-17-13(18-20-14)11-2-4-12(15)5-3-11/h2-5,10,16H,6-9H2,1H3
• InChIKey: HBWOWMZZTRGUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971447
• PubChem SID: 164311042
• PubChem CID: 43423592

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45647404
• LogD (pH = 7.4): 0.94571537
• Log P: 2.7554128
• Molar Refractivity: 90.009 cm^3
• Polarizability: 30.957611 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%