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

• ChemBase ID: 297662
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: CCc1nc(on1)C1CCCNC1
• Canonical SMILES: CCc1noc(n1)C1CCCNC1
• InChI: InChI=1S/C9H15N3O/c1-2-8-11-9(13-12-8)7-4-3-5-10-6-7/h7,10H,2-6H2,1H3
• InChIKey: XXIODYOSZOJCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC Traditional name: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 3-(3-Ethyl-1,2,4-oxadiazol-5-yl)piperidine; 3-(3-乙基-1,2,4-二唑-5-基)哌啶

Database IDs

• CAS Number: 139269-06-0
• MDL Number: MFCD08061044
• PubChem SID: 180683193
• PubChem CID: 19886311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9102808
• LogD (pH = 7.4): -0.5763221
• Log P: 1.3247788
• Molar Refractivity: 50.6437 cm^3
• Polarizability: 18.983551 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%