80591-41-9

Basic information

• Product Name: 3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE
• Synonyms: N-(TRIFLUOROACETYL)PIPERIDINE-3-ISOCYANATE;3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE;5-CHLORO-6-(4-CHLOROPHENYL)PYRIDAZIN-3(2H)-ONE(MINIMUM90%) ;3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERDINE
• CAS NO: 80591-41-9
• Molecular Formula: C₁₀H₆Cl₂N₂O
• Molecular Weight: 222.16
• Mol File: 80591-41-9.mol
• Article Data: 1

Chemical Properties

• Melting Point: 178-180°C
• Boiling Point: 129-132/7mbar
• Flash Point: 144.2 °C
• Appearance: /
• Density: 1.41 g/cm³
• CAS DataBase Reference: 3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE(80591-41-9)
• EPA Substance Registry System: 3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE(80591-41-9)

Safety Data

• Hazard Codes: Xi,N,T
• Statements: 20/21/22-36/37/38-50-25
• Safety Statements: 26-36/37/39-61-45
• RIDADR: 2206
• HazardClass: IRRITANT
• Hazardous Substances Data: 80591-41-9(Hazardous Substances Data)

Usage

General Description

3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE is a chemical compound with the molecular formula C9H10F3NO2. It is a piperidine derivative with a trifluoroacetyl group and an isocyanate functional group. 3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE is used in the synthesis of pharmaceuticals, agrochemicals, and other organic compounds. It is also used as a reagent in organic synthesis and as a building block in the production of various chemical derivatives. 3-ISOCYANATO-1-(TRIFLUOROACETYL)PIPERIDINE is a highly reactive compound and should be handled with care due to its potential hazards.

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Relevant articles and documents

Ureido-Pyridazinone Derivatives: Insights into the Structural and Conformational Properties for STAT3 Inhibition

Three new ureido-pyridazinone derivatives, which are structurally related to the known STAT3 inhibitor AVS-0288, were designed by taking into account the structure-activity relationships determined for several ureido-oxadiazole derivatives previously studied by our group. Their synthesis was first attempted through suitable 5-aminopyridazinone intermediates (6a and 6b), which molecular structures were confirmed by means of X-ray diffraction data on 6a. Amine functionalization was unsuccessful, therefore, an alternative method was devised. Dual-luciferase and AlphaScreen-based assays were used to test their activity. The obtained data were rationalized on the basis of a modeling study, which focused our attention on the geometrical preferences of the ureido moiety. Computational results seem to indicate that both the 1,2,5-oxadiazole ring and the extended ZZ arrangement are essential and probably act in a synergistic way to confer significant activity against STAT3.