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

• ChemBase ID: 53209
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: C1CNCC(C1)c1nc(on1)C
• Canonical SMILES: Cc1onc(n1)C1CCCNC1
• InChI: InChI=1S/C8H13N3O/c1-6-10-8(11-12-6)7-3-2-4-9-5-7/h7,9H,2-5H2,1H3
• InChIKey: RNZPWGXBWMZDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 895573-64-5
• MDL Number: MFCD14707698
• PubChem SID: 162057972
• PubChem CID: 46835751

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%