2-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine hydrochloride

• ChemBase ID: 263880
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: n1c(noc1CC)C1NCCCC1.Cl
• Canonical SMILES: CCc1onc(n1)C1CCCCN1.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-2-8-11-9(12-13-8)7-5-3-4-6-10-7;/h7,10H,2-6H2,1H3;1H
• InChIKey: GCACJJSEQNYRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine hydrochloride
• IUPAC Traditional name: 2-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine hydrochloride
• Synonyms: 5-ethyl-3-(piperidin-2-yl)-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD17976971
• PubChem SID: 164319790
• PubChem CID: 50988208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10260211
• LogD (pH = 7.4): 1.4681555
• Log P: 1.6150417
• Molar Refractivity: 50.3877 cm^3
• Polarizability: 19.058983 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.643

Product Information

• Purity: 95%