4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine hydrochloride

• ChemBase ID: 297731
• Molecular Formular: C10H18ClN3O
• Molecular Mass: 231.72242
• Monoisotopic Mass: 231.11383989
• SMILES: CC(C)c1nc(on1)C1CCNCC1.Cl
• Canonical SMILES: CC(c1noc(n1)C1CCNCC1)C.Cl
• InChI: InChI=1S/C10H17N3O.ClH/c1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8;/h7-8,11H,3-6H2,1-2H3;1H
• InChIKey: MBXMTEBIYCAIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine hydrochloride
• IUPAC Traditional name: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride
• Synonyms: 4-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride; 4-(3-异丙基-1,2,4-恶二唑基-5-基)哌啶盐酸盐

Database IDs

• CAS Number: 733751-26-3
• MDL Number: MFCD11111021
• PubChem SID: 180683262
• PubChem CID: 53400827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5990888
• LogD (pH = 7.4): -0.5900688
• Log P: 1.7155007
• Molar Refractivity: 55.3722 cm^3
• Polarizability: 20.818459 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: 98%