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

• ChemBase ID: 272063
• Molecular Formular: C9H18Cl2N4O
• Molecular Mass: 269.17142
• Monoisotopic Mass: 268.08576658
• SMILES: n1c(noc1CC)CN1CCNCC1.Cl.Cl
• Canonical SMILES: CCc1onc(n1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H16N4O.2ClH/c1-2-9-11-8(12-14-9)7-13-5-3-10-4-6-13;;/h10H,2-7H2,1H3;2*1H
• InChIKey: IYLFMTSCXOOKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380611
• PubChem SID: 164327973
• PubChem CID: 50988330

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7345479
• LogD (pH = 7.4): -1.334892
• Log P: 0.47235912
• Molar Refractivity: 54.5505 cm^3
• Polarizability: 20.58857 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.025

Product Information

• Purity: 95%