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

• ChemBase ID: 62873
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: n1c(noc1C)C1NCCCC1.Cl
• Canonical SMILES: Cc1onc(n1)C1CCCCN1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6-10-8(11-12-6)7-4-2-3-5-9-7;/h7,9H,2-5H2,1H3;1H
• InChIKey: ZRAUTWFNQAHPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine hydrochloride
• IUPAC Traditional name: 2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine hydrochloride
• Synonyms: 2-(5-Methyl-[1,2,4]oxadiazol-3-yl)-piperidine hydrochloride; 5-methyl-3-(piperidin-2-yl)-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD17976970
• PubChem SID: 162028612
• PubChem CID: 50988175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54914784
• LogD (pH = 7.4): 0.81834954
• Log P: 0.9660718
• Molar Refractivity: 45.7608 cm^3
• Polarizability: 17.22578 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.114

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%