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

• ChemBase ID: 253013
• Molecular Formular: C13H15ClN4O
• Molecular Mass: 278.7374
• Monoisotopic Mass: 278.0934388
• SMILES: n1c(noc1CN1CCNCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCNCC1
• InChI: InChI=1S/C13H15ClN4O/c14-11-3-1-10(2-4-11)13-16-12(19-17-13)9-18-7-5-15-6-8-18/h1-4,15H,5-9H2
• InChIKey: UTWGGPUOGOAQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691296
• PubChem SID: 164308923
• PubChem CID: 16227566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97866136
• LogD (pH = 7.4): 0.42204177
• Log P: 2.230917
• Molar Refractivity: 85.5151 cm^3
• Polarizability: 29.119448 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.042

Product Information

• Purity: 95%