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

• ChemBase ID: 62835
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: n1c(noc1C)C1CNCCC1.Cl
• Canonical SMILES: Cc1onc(n1)C1CCCNC1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6-10-8(11-12-6)7-3-2-4-9-5-7;/h7,9H,2-5H2,1H3;1H
• InChIKey: XZTRLUGKPUKFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817502
• PubChem SID: 162028574
• PubChem CID: 50988177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5763836
• LogD (pH = 7.4): -1.290422
• Log P: 0.67580885
• Molar Refractivity: 46.0168 cm^3
• Polarizability: 17.150993 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.116

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%