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

• ChemBase ID: 252939
• Molecular Formular: C14H19ClN4O2
• Molecular Mass: 310.77926
• Monoisotopic Mass: 310.11965355
• SMILES: n1c(noc1CN1CCNCC1)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCNCC1.Cl
• InChI: InChI=1S/C14H18N4O2.ClH/c1-19-12-4-2-11(3-5-12)14-16-13(20-17-14)10-18-8-6-15-7-9-18;/h2-5,15H,6-10H2,1H3;1H
• InChIKey: SXBPBFDURDFACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692026
• PubChem SID: 164308849
• PubChem CID: 16391433

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7389318
• LogD (pH = 7.4): -0.33822936
• Log P: 1.4706446
• Molar Refractivity: 87.1735 cm^3
• Polarizability: 29.759903 Å^3
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%
• Salt Data: HCl