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

• ChemBase ID: 255131
• Molecular Formular: C14H19ClN4O
• Molecular Mass: 294.77986
• Monoisotopic Mass: 294.12473893
• SMILES: n1c(noc1CN1CCNCC1)c1c(C)cccc1.Cl
• Canonical SMILES: Cc1ccccc1c1noc(n1)CN1CCNCC1.Cl
• InChI: InChI=1S/C14H18N4O.ClH/c1-11-4-2-3-5-12(11)14-16-13(19-17-14)10-18-8-6-15-7-9-18;/h2-5,15H,6-10H2,1H3;1H
• InChIKey: JGOMZIXWPBEZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971446
• PubChem SID: 164311041
• PubChem CID: 42933687

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0431938
• LogD (pH = 7.4): 0.3575673
• Log P: 2.1665356
• Molar Refractivity: 85.7515 cm^3
• Polarizability: 29.009354 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%