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

• ChemBase ID: 285824
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: n1c(noc1C1CC1)C1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)c1noc(n1)C1CC1.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c1-2-8(6-11-5-1)9-12-10(14-13-9)7-3-4-7;/h7-8,11H,1-6H2;1H
• InChIKey: XQXQKRMSRZJIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602641
• PubChem SID: 180671355
• PubChem CID: 66570788

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8606868
• LogD (pH = 7.4): -0.5732158
• Log P: 1.391006
• Molar Refractivity: 53.416 cm^3
• Polarizability: 20.099123 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.328

Product Information

• Purity: 95%