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

• ChemBase ID: 270165
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: n1c(noc1C)CC1CNCCC1.Cl
• Canonical SMILES: Cc1onc(n1)CC1CCCNC1.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-7-11-9(12-13-7)5-8-3-2-4-10-6-8;/h8,10H,2-6H2,1H3;1H
• InChIKey: CYENCLAOVJEZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167223
• PubChem SID: 164326075
• PubChem CID: 50988178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5402436
• LogD (pH = 7.4): -1.6967478
• Log P: 0.7943475
• Molar Refractivity: 50.6689 cm^3
• Polarizability: 18.984217 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.263

Product Information

• Purity: 95%