6750-04-5

Basic information

• Product Name: PROPARGYL BENZOATE 98
• Synonyms: 2-Propynyl benzoate;PROPARGYL BENZOATE 98;Prop-2-yn-1-yl benzoate;Propargyl benzoate 98%
• CAS NO: 6750-04-5
• Molecular Formula: C₁₀H₈O₂
• Molecular Weight: 160.16932
• Product Categories: C10 to C11;Carbonyl Compounds;Esters
• Mol File: 6750-04-5.mol
• Article Data: 65

Chemical Properties

• Boiling Point: 225-226 °C(lit.)
• Flash Point: >230 °F
• Appearance: /liquid
• Density: 1.106 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.0113mmHg at 25°C
• Refractive Index: n20/D 1.5320(lit.)
• Storage Temp.: 2-8°C
• CAS DataBase Reference: PROPARGYL BENZOATE 98(CAS DataBase Reference)
• NIST Chemistry Reference: PROPARGYL BENZOATE 98(6750-04-5)
• EPA Substance Registry System: PROPARGYL BENZOATE 98(6750-04-5)

Safety Data

• WGK Germany: 3
• Hazardous Substances Data: 6750-04-5(Hazardous Substances Data)

Usage

Description

Propargyl benzoate 98, also known as 1-phenylprop-2-yn-1-yl benzoate, is an organic compound characterized by the presence of a propargyl group (an alkyne group with three carbon atoms) attached to a benzoate moiety. This unique structure endows it with versatile chemical properties, making it a valuable intermediate in the synthesis of various organic compounds and materials.

Uses

Used in Polymer Synthesis:
Propargyl benzoate 98 is used as a monomer in the preparation of amphiphilic graft copolymers of poly(ε-caprolactone) (PCL). The incorporation of propargyl benzoate into the polymer backbone allows for the creation of copolymers with both hydrophobic and hydrophilic segments, which can self-assemble into micelles or other nanostructures in aqueous media. These amphiphilic copolymers have potential applications in drug delivery, tissue engineering, and other biomedical fields.
In the pharmaceutical industry, propargyl benzoate 98 can be used as a key intermediate in the synthesis of various drug candidates, particularly those with potential anticancer, antiviral, or anti-inflammatory properties. The presence of the propargyl group allows for further functionalization and modification of the molecule, enabling the development of new and improved therapeutic agents.
Additionally, propargyl benzoate 98 can be used as a building block in the synthesis of various organic compounds, such as natural products, agrochemicals, and specialty chemicals. Its unique structure and reactivity make it a valuable tool for organic chemists in the design and synthesis of novel and complex molecules.

InChI:InChI=1/C10H8O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h1,3-7H,8H2

Upstream product

• 107-19-7 propargyl alcohol 
• 116228-38-7 1-Benzoyl-4-jodpyrazol 
• 100-52-7 benzaldehyde 
• 20033-43-6 N-(prop-2-yn-1-yloxy)benzamide 
• 637-44-5 phenylpropyolic acid 
• 2902-69-4 2,2,2-trichloroacetophenone 
• 65-85-0 benzoic acid 
• 98-88-4 benzoyl chloride 
• 120-51-4 benzoic acid benzyl ester 
• 5205-11-8 3-methyl-2-butenyl benzoate 
• 583-04-0 vinyl benzoate 
• 106-96-7 propargyl bromide 
• 4457-41-4 4-nitrobenzyl benzoate 
• 6186-90-9 2,3-dibromopropyl benzoate 

Downstream Products

• 141581-63-7 (1-phenyl-1H-1,2,3-triazole-4-yl)methyl benzoate 
• 65-85-0 benzoic acid 
• 583-04-0 vinyl benzoate 
• 603-33-8 triphenylbismuthane 

Relevant articles and documents

Antitumor-active cobalt-alkyne complexes derived from acetylsalicylic acid: Studies on the mode of drug action

Cobalt-alkyne complexes are drugs with remarkable cytotoxicity. From the complexes tested up to now we selected the aspirin derivative [2-acetoxy-(2-propynyl)benzoate]hexacarbonyl-dicobalt (Co-ASS) as the lead compound. To get more insight into the mode o

New ursolic acid derivatives bearing 1,2,3-triazole moieties: design, synthesis and anti-inflammatory activity in vitro and in vivo

Abstract: In order to discover novel anti-inflammatory agents, three series of compounds obtained by appending 1,2,3-triazole moieties on ursolic acid were designed and synthesized. All compounds have been screened for their anti-inflammatory activity by using an ear edema model. The potent anti-inflammatory compound was subjected to in vitro cyclooxygenase COX-1/COX-2 inhibition assays. In general, the derivatives were found to be potent anti-inflammatory activity. Especially, the compound 11b exhibited the strongest activity of all of the compounds prepared, with 82.81% inhibition after intraperitoneal administration, which was better than celecoxib as a positive control. Molecular docking results unclose the rationale for the interaction of the compound 11b with COX-2 enzyme. Further studies revealed that compound 11b exhibited effective COX-2 inhibitory activity, with half-maximal inhibitor concentration (IC50) value of 1.16?μM and selectivity index (SI = 64.66) value close to that of celecoxib (IC50 = 0.93?μM, SI = 65.47). Taken together, these results could suggest a promising chemotype for development of new COX-2-targeting anti-inflammatory agent. Graphic abstract: [Figure not available: see fulltext.]

The bioisosteric modification of pyrazinamide derivatives led to potent antitubercular agents: Synthesis via click approach and molecular docking of pyrazine-1,2,3-triazoles

Tuberculosis remains as a major public health risk which causes the highest mortality rate globally and an improved regimen is required to treat the drug-resistant strains. Pyrazinamide is a first-line antitubercular drug used in combination therapy with other anti-TB drugs. Herein, we describe the modification of pyrazinamide structure using bioisosterism and rational approaches by incorporating the 1,2,3-triazole moiety. Three sets of pyrazine-1,2,3-triazoles (3a-o, 5a-o and 9a-l) are designed, synthesized and evaluated for their in vitro inhibitory potency against mycobacterium tuberculosis H37Rv. The pyrazine-1,2,3-triazoles synthesized through the bioisosteric modification displayed improved activity as compared to rationally modified pyrazine-1,2,3-triazoles. Among 42 title compounds, seven derivatives demonstrated significant anti-tubercular activity with the MIC of 1.56 μg/mL, which are two-fold more potent than the parent compound pyrazinamide. Further, the synthesized pyrazinamide analogs demonstrated moderate inhibition activity against several bacterial strains and possessed an acceptable in vitro cytotoxicity profile as well. Additionally, the activity profile of pyrazine-1,2,3-triazoles was validated by performing the molecular docking studies against the Inh A enzyme. Furthermore, in silico ADME prediction revealed good oral bioavailability for the potent molecules.