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

• ChemBase ID: 253723
• Molecular Formular: C10H20Cl2N4O
• Molecular Mass: 283.198
• Monoisotopic Mass: 282.10141664
• SMILES: n1c(noc1CN1CCNCC1)C(C)C.Cl.Cl
• Canonical SMILES: CC(c1noc(n1)CN1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C10H18N4O.2ClH/c1-8(2)10-12-9(15-13-10)7-14-5-3-11-4-6-14;;/h8,11H,3-7H2,1-2H3;2*1H
• InChIKey: YABRUDFGEYNEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702174
• PubChem SID: 164309633
• PubChem CID: 43810461

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1984727
• LogD (pH = 7.4): -0.79857165
• Log P: 1.0090207
• Molar Refractivity: 59.125 cm^3
• Polarizability: 22.423222 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.424

Product Information

• Purity: 95%
• Salt Data: 2HCl