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

• ChemBase ID: 88523
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: o1c(nc(n1)C)C1CNCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCNC1
• InChI: InChI=1S/C8H13N3O/c1-6-10-8(12-11-6)7-3-2-4-9-5-7/h7,9H,2-5H2,1H3
• InChIKey: MPYNENJKQSNBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC Traditional name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 3-Methyl-5-(piperidin-3-yl)-1,2,4-oxadiazole; 3-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidine; 3-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidine; 3-methyl-5-(piperidin-3-yl)-1,2,4-oxadiazole; 3-(3-甲基-1,2,4-二唑-5-基)哌啶

Database IDs

• CAS Number: 21767-12-4; 902837-17-6
• MDL Number: MFCD07801211
• PubChem SID: 162075465
• PubChem CID: 6486603

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

• Hydrophobicity(logP): -0.116

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%