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

• ChemBase ID: 255767
• Molecular Formular: C13H16Cl2N4O
• Molecular Mass: 315.19834
• Monoisotopic Mass: 314.07011651
• SMILES: n1c(noc1CN1CCNCC1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCNCC1.Cl
• InChI: InChI=1S/C13H15ClN4O.ClH/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;1H
• InChIKey: JDOAEKFHIHSTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971680
• PubChem SID: 164311677
• PubChem CID: 43810600

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: 233 - 235°C
• Hydrophobicity(logP): 2.042

Product Information

• Purity: 95%