2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine dihydrochloride

• ChemBase ID: 273128
• Molecular Formular: C8H15Cl2N3O
• Molecular Mass: 240.1302
• Monoisotopic Mass: 239.05921748
• SMILES: n1c(noc1C)C1NCCCC1.Cl.Cl
• Canonical SMILES: Cc1onc(n1)C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C8H13N3O.2ClH/c1-6-10-8(11-12-6)7-4-2-3-5-9-7;;/h7,9H,2-5H2,1H3;2*1H
• InChIKey: HNHSURUJLDUZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine dihydrochloride
• IUPAC Traditional name: 2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine dihydrochloride
• Synonyms: 2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD18483270
• PubChem SID: 164329038
• PubChem CID: 54592757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54914784
• LogD (pH = 7.4): 0.81834954
• Log P: 0.9660718
• Molar Refractivity: 45.7608 cm^3
• Polarizability: 17.22578 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.114

Product Information

• Purity: 95%