1-(5-phenyl-1,3,4-oxadiazol-2-yl)piperazine hydrochloride

• ChemBase ID: 257388
• Molecular Formular: C12H15ClN4O
• Molecular Mass: 266.7267
• Monoisotopic Mass: 266.0934388
• SMILES: c1(oc(nn1)c1ccccc1)N1CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)c1nnc(o1)c1ccccc1.Cl
• InChI: InChI=1S/C12H14N4O.ClH/c1-2-4-10(5-3-1)11-14-15-12(17-11)16-8-6-13-7-9-16;/h1-5,13H,6-9H2;1H
• InChIKey: BFNKESCCKVCBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenyl-1,3,4-oxadiazol-2-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(5-phenyl-1,3,4-oxadiazol-2-yl)piperazine hydrochloride
• Synonyms: 1-(5-phenyl-1,3,4-oxadiazol-2-yl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD11505413
• PubChem SID: 164313298
• PubChem CID: 43810700

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6208165
• LogD (pH = 7.4): 0.02577912
• Log P: 1.2358212
• Molar Refractivity: 76.7425 cm^3
• Polarizability: 25.011656 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 0.304

Product Information

• Purity: 95%