1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine dihydrochloride

• ChemBase ID: 255100
• Molecular Formular: C13H18Cl2N4O
• Molecular Mass: 317.21422
• Monoisotopic Mass: 316.08576658
• SMILES: n1c(noc1CN1CCNCC1)c1ccccc1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1onc(n1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H16N4O.2ClH/c1-2-4-11(5-3-1)13-15-12(18-16-13)10-17-8-6-14-7-9-17;;/h1-5,14H,6-10H2;2*1H
• InChIKey: GMWBSCUDOVLYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971423
• PubChem SID: 164311010
• PubChem CID: 42933686

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5429999
• LogD (pH = 7.4): -0.14223905
• Log P: 1.6667287
• Molar Refractivity: 80.7103 cm^3
• Polarizability: 27.244385 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%