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

• ChemBase ID: 38137
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: o1c(C2CNCCC2)nc(n1)C.Cl
• Canonical SMILES: Cc1noc(n1)C1CCCNC1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6-10-8(12-11-6)7-3-2-4-9-5-7;/h7,9H,2-5H2,1H3;1H
• InChIKey: LVOKDRQHVKSSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028441
• PubChem SID: 161001444
• PubChem CID: 45791886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5594437
• LogD (pH = 7.4): -1.2259854
• Log P: 0.67580885
• Molar Refractivity: 46.0168 cm^3
• Polarizability: 17.150942 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.116

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%