1-(1,2,4-oxadiazol-3-ylmethyl)piperazine dihydrochloride

• ChemBase ID: 271085
• Molecular Formular: C7H14Cl2N4O
• Molecular Mass: 241.11826
• Monoisotopic Mass: 240.05446645
• SMILES: n1c(noc1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1nocn1.Cl.Cl
• InChI: InChI=1S/C7H12N4O.2ClH/c1-3-11(4-2-8-1)5-7-9-6-12-10-7;;/h6,8H,1-5H2;2*1H
• InChIKey: ZOTKGVGEWSZYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,4-oxadiazol-3-ylmethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(1,2,4-oxadiazol-3-ylmethyl)piperazine dihydrochloride
• Synonyms: 1-(1,2,4-oxadiazol-3-ylmethyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD17977067
• PubChem SID: 164326995
• PubChem CID: 50988267

CALCULATED PROPERTIES

• Log P: -0.4144771
• Molar Refractivity: 45.4829 cm^3
• Polarizability: 16.999683 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6214194
• LogD (pH = 7.4): -2.22175

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.773

Product Information

• Purity: 95%