5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-ol dihydrochloride

• ChemBase ID: 71966
• Molecular Formular: C7H14Cl2N4O2
• Molecular Mass: 257.11766
• Monoisotopic Mass: 256.04938107
• SMILES: C1NCCN(C1)Cc1oc(nn1)O.Cl.Cl
• Canonical SMILES: Oc1nnc(o1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H12N4O2.2ClH/c12-7-10-9-6(13-7)5-11-3-1-8-2-4-11;;/h8H,1-5H2,(H,10,12);2*1H
• InChIKey: IHSGAMPXVCWGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-ol dihydrochloride
• IUPAC Traditional name: 5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-ol dihydrochloride
• Synonyms: 5-(Piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-ol dihydrochloride

Database IDs

• PubChem SID: 162103941
• PubChem CID: 71299933

CALCULATED PROPERTIES

• Acid pKa: 2.8867435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6750531
• LogD (pH = 7.4): -1.679988
• Log P: -1.6744977
• Molar Refractivity: 47.0629 cm^3
• Polarizability: 17.66376 Å^3
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT