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

• ChemBase ID: 264039
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: n1c(noc1C1CC1)C1NCCCC1.Cl
• Canonical SMILES: C1CCC(NC1)c1noc(n1)C1CC1.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c1-2-6-11-8(3-1)9-12-10(14-13-9)7-4-5-7;/h7-8,11H,1-6H2;1H
• InChIKey: HWYGHAVVPFIQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483152
• PubChem SID: 164319949
• PubChem CID: 54592532

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17260315
• LogD (pH = 7.4): 1.5355115
• Log P: 1.6812689
• Molar Refractivity: 53.16 cm^3
• Polarizability: 20.174412 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%