623-47-2 Archives - Page 5 of 12 - Esters-buliding-blocks

Tan, Hong-bo’s team published research in Journal of Molecular Structure in 2020 | CAS: 623-47-2

Ethyl propiolate(cas: 623-47-2) is a clear colorless to pale yellow liquid that is soluble in ethanol, ether and chloroform. It an important organic chemical raw material and pharmaceutical intermediate. Ethyl propargylate is obtained by oxidation of propargyl alcohol to propargylic acid followed by esterification.Safety of Ethyl propiolate

《Synthesis, NMR analysis and X-ray crystal structure of 3,9-bis(4-(trifluoromethyl)phenyl)-3,9-diazatetraasterane》 was published in Journal of Molecular Structure in 2020. These research results belong to Tan, Hong-bo; Wang, Yin-feng. Safety of Ethyl propiolate The article mentions the following:

Novel 3,9-bis-4-(trifluoromethyl)phenyl-3,9-diazatetraasterane, Tetra-Et 3,9-bis-4-(trifluoromethyl)phenyl-3,9-diazahexacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate was obtained by [2 + 2] photocycloaddition of di-Et 1-4-(trifluoromethyl)phenyl-1,4-dihydropyridine-3,5-dicarboxylate. The intermediate syn-dimer was isolated and assisted to investigate the complexity of NMR spectra. The dimers structures of were unequivocally confirmed by NMR, HRMS and XRD anal. To discuss the steric symmetry effects on the NMR of the two dimers, NMR spectra anal. (1D-NMR and 2D-NMR) was conducted in details by the chem. shifts, couplings and correlations. XRD anal. aids to clarify the mol. symmetry of dimers and explicated that the steric effect and the special long-range coupling of CH2 lead to much more complicated NMR spectra of syn-dimer than that of cage-dimer. In the part of experimental materials, we found many familiar compounds, such as Ethyl propiolate(cas: 623-47-2Safety of Ethyl propiolate)

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Tan, Hong-bo’s team published research in Journal of Molecular Structure in 2019 | CAS: 623-47-2

In 2019,Journal of Molecular Structure included an article by Tan, Hong-bo; Li, Hao; Xu, Jia; Song, Gui-ting; Meng, Jiang-ping. HPLC of Formula: 623-47-2. The article was titled 《Synthesis, NMR analysis and X-ray crystal structure of novel 1,5-dibenzyl-1,2,5,6-tetrahydro-1,5-diazocines》. The information in the text is summarized as follows:

Novel eight-membered 1,5-dibenzyl-1,2,5,6-tetrahydro-1,5-diazocines I [R = H, 4-Me, 4-F, 4-MeO, 2,4-di-F, 2,4-di-MeO] were prepared by a new three-component aza-annulation as one-pot method from paraformaldehyde, Et propiolate and benzylamine. Unique structure of products, an easy exptl. workup, the use of simple and available starting materials, and the high atom economy were the main advantages of this method. The target compound was isolated and unambiguously confirmed by NMR spectra (1D-NMR and 2D-NMR), high-resolution mass spectrometry and single-crystal X-ray diffraction anal. Furthermore, the products possessed N-benzyl-protected secondary amines and β-enamine esters, which could serve in further functionalizations to produce mol. diversity for use in medicinal and synthetic chem. In the experiment, the researchers used many compounds, for example, Ethyl propiolate(cas: 623-47-2HPLC of Formula: 623-47-2)

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Uppar, Vijayakumar’s team published research in Chemical Data Collections in 2020 | CAS: 623-47-2

《Microwave induced synthesis, and pharmacological properties of novel 1-benzoyl-4-bromopyrrolo[1,2-a]quinoline-3-carboxylate analogues》 was published in Chemical Data Collections in 2020. These research results belong to Uppar, Vijayakumar; Mudnakudu-Nagaraju, Kiran K.; Basarikatti, Atiyaparveen I.; Chougala, Mallikarjun; Chandrashekharappa, Sandeep; Mohan, Mahendra K.; Banuprakash, Govindappa; Venugopala, Katharigatta N.; Ningegowda, Raghu; Padmashali, Basavaraj. Recommanded Product: Ethyl propiolate The article mentions the following:

Greener method of synthesis of benzo-fused indolizines like Et 4-Bromo-1-(substituted-benzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate analoguos (I) [R1= H, 4-F, 4-CN; R2= Me, Et; R3= H, acetoxy] using the one-pot method with 3-bromo quinolone, phenacyl bromide and electron-deficient alkynes in the presence of triethylamine base with acetonitrile as a solvent. The structures of all the newly synthesized pyrrolo[1,2-a]quinoline I was confirmed by spectroscopic techniques. All the synthesized test compounds I were screened for their antibacterial activity using six different types of Gram-pos. and Gram-neg. bacterial strains. The compounds I [R1= 4-OMe; R2=R3= acetoxy], [R1= H; R2=R3= acetoxy] and [R1= H; R2= propanoyloxy; R3= H] exhibited a significant zone of inhibition against all six bacterial strains, and the test compound I [R1= 4-CN; R2=R3= acetoxy] showed potent free radical scavenging activity with the highest percentage inhibition of 49.27 at 100μg/mL. In the experimental materials used by the author, we found Ethyl propiolate(cas: 623-47-2Recommanded Product: Ethyl propiolate)

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Wang, Dahan’s team published research in Organic & Biomolecular Chemistry in 2019 | CAS: 623-47-2

The author of 《A three-component approach to isoxazolines and isoxazoles under metal-free conditions》 were Wang, Dahan; Zhang, Feng; Xiao, Fuhong; Deng, Guo-Jun. And the article was published in Organic & Biomolecular Chemistry in 2019. Application In Synthesis of Ethyl propiolate The author mentioned the following in the article:

A 1,3-dipolar cycloaddition of 2-methylquinolines I (R = H, 6-F, 8-OMe, 7-Cl, etc.), tert-Bu nitrite (TBN) and alkynes R1CCR2 (R1 = H, C(O)2Me, C(O)2Et; R2 = 4-methylphenyl, C(O)2Me, 2-hydroxyethyl, pyridin-2-yl, etc.) or alkenes R3CH=CH2 (R3 = Ph, benzyl, chloromethyl, etc.) for the synthesis of biheteroaryls containing both isoxazoline/isoxazole and quinoline motifs II (R4 = quinolin-2-yl) and IIIhas been developed. In this protocol, TBN serves as a convenient N-O source to convert 2-methylquinoline into intermediate nitrile oxides in situ. In the experimental materials used by the author, we found Ethyl propiolate(cas: 623-47-2Application In Synthesis of Ethyl propiolate)

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Fan, Qiangwen’s team published research in Journal of Molecular Structure in 2021 | CAS: 623-47-2

Fan, Qiangwen; Wu, Guorong; Chen, Yong; He, Yanling; Zhu, Longwei; Ren, Huijun; Lin, Hailu published their research in Journal of Molecular Structure in 2021. The article was titled 《An unexpected Cu(II) complex of oxidized 1,4-dydropyridine derivative: Synthesis, characterization and DFT calculations》.Quality Control of Ethyl propiolate The article contains the following contents:

A Cu(II) complex of 4-phenyl-3,5-dicarboxylic-pyridine (HL2), [Cu(HL2)Py], was isolated unexpectedly during studying coordination reaction of 3,5-dicarboxylic-1,4-dihydropyridine-4-Ph ligand (HL1) with copper(II) nitrate by solvothermal method. Crystal structure of the [Cu(HL2)Py] was determined by single-crystal X-Ray diffraction and its phase purity and thermal stability was evaluated by PXRD and TGA, resp. Furthermore, to shed more light on structural properties of the [Cu(HL2)Py], its geometrical and electronic structure was investigated exptl. and theor. Finally, the oxidative mechanism of HL1 was investigated by DFT calculations In the part of experimental materials, we found many familiar compounds, such as Ethyl propiolate(cas: 623-47-2Quality Control of Ethyl propiolate)

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Agheli, Zahra’s team published research in Journal of Molecular Structure in 2020 | CAS: 623-47-2

《Synthesis, characterization, optical properties, computational characterizations, QTAIM analysis and cyclic voltammetry of new organic dyes for dye-sensitized solar cells》 was written by Agheli, Zahra; Pordel, Mehdi; Beyramabadi, Safar Ali. Synthetic Route of C5H6O2 And the article was included in Journal of Molecular Structure in 2020. The article conveys some information:

In recent years, dye-sensitized solar cells (DSSCs) are regarded as potential solar cells for the next generation of photovoltaic technologies. Many organic compounds are explored and used in DSSCs to produce low-cost devices and improve the cell efficiency. In this work, three new heterocyclic purple dyes are synthesized from the reaction of 3-nitropyrazolo[1,5-a]pyridine with various arylacetonitriles for dye-sensitized solar cells (DSSCs), exhibiting high molar extinction coefficients and a broad absorption range led to the good photovoltaic performance of 6.95-7.18%. Phys. spectral, anal. data and optical properties are established the structures of the new dyes. The optimized geometries and relevant frontier orbitals of the dyes are obtained by d. functional theory (DFT) at the level of B3LYP/6-311 + G(d,p). Electrostatic potential maps and electron d. maps of the dyes were also obtained by atoms in mols. (AIM) anal. Cyclic voltammetry measurement was performed to evaluate the electrochem. properties of the dyes and reversible oxidation waves were observed for them. In the experiment, the researchers used Ethyl propiolate(cas: 623-47-2Synthetic Route of C5H6O2)

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Beltran, Frederic’s team published research in Organic Chemistry Frontiers in 2019 | CAS: 623-47-2

In 2019,Organic Chemistry Frontiers included an article by Beltran, Frederic; Andna, Lucile; Miesch, Laurence. Synthetic Route of C5H6O2. The article was titled 《Spirocyclization of keto-ynesulfonamides promoted by quaternary ammonium salts》. The information in the text is summarized as follows:

Spirocyclization of keto-ynesulfonamides R(CH2)2N(CCR1)Ts (R = 2-oxocyclopentyl, 5,5-dimethyl-2-oxocyclohexyl, 8-oxo-1,4-dioxaspiro[4.5]decan-7-yl, etc.; R1 = H, Ph, 2H-1,3-benzodioxol-5-yl, etc.) with quaternary ammonium salts was performed to access aza-spiro compounds, e.g., I. Exclusive E-configured 5-exo-dig compounds e.g., I were isolated from keto-ynesulfonamides substituted by an aryl- or a vinyl group, whereas 6-endo-dig compounds e.g., II were favored from terminal ynesulfonamides.Ethyl propiolate(cas: 623-47-2Synthetic Route of C5H6O2) was used in this study.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Kozuch, Jacek’s team published research in Journal of Physical Chemistry B in 2021 | CAS: 623-47-2

Kozuch, Jacek; Schneider, Samuel H.; Zheng, Chu; Ji, Zhe; Bradshaw, Richard T.; Boxer, Steven G. published an article in 2021. The article was titled 《Testing the Limitations of MD-Based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case》, and you may find the article in Journal of Physical Chemistry B.Quality Control of Ethyl propiolate The information in the text is summarized as follows:

Noncovalent interactions underlie nearly all mol. processes in the condensed phase from solvation to catalysis. Their quantification within a phys. consistent framework remains challenging. Exptl. vibrational Stark effect (VSE)-based solvatochromism can be combined with mol. dynamics (MD) simulations to quantify the electrostatic forces in solute-solvent interactions for small rigid mols. and, by extension, when these solutes bind in enzyme active sites. While generalizing this approach toward more complex (bio)mols., such as the conformationally flexible and charged penicillin G (PenG), we were surprised to observe inconsistencies in MD-based elec. fields. Combining synthesis, VSE spectroscopy, and computational methods, we provide an intimate view on the origins of these discrepancies. We observe that the elec. fields are correlated to conformation-dependent effects of the flexible PenG side chain, including both the local solvation structure and solute conformational sampling in MD. Addnl., we identified that MD-based elec. fields are consistently overestimated in three-point water models in the vicinity of charged groups; this cannot be entirely ameliorated using polarizable force fields (AMOEBA) or advanced water models. This work demonstrates the value of the VSE as a direct method for experiment-guided refinements of MD force fields and establishes a general reductionist approach to calibrating vibrational probes for complex (bio)mols.Ethyl propiolate(cas: 623-47-2Quality Control of Ethyl propiolate) was used in this study.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Ghodsi, Fatemeh’s team published research in Polycyclic Aromatic Compounds in 2020 | CAS: 623-47-2

《The Effect of Spatial Hindrance on Stereoselective Synthesis of Real Enaminoesters and Determination of the Relative Stability of the Two E- and Z-Isomers of Hypothetical Enaminoesters》 was written by Ghodsi, Fatemeh; Shahraki, Mehdi; Habibi-Khorassani, Sayyed Mostafa; Nassiri, Mahmoud; Fazilatkhah, Malihe. Formula: C5H6O2 And the article was included in Polycyclic Aromatic Compounds in 2020. The article conveys some information:

The three-component reactions of isoquinoline and acetylenic esters in the presence of 2-tert-butyl-4-methylphenol has been investigated. The reactions were proceeded smoothly at room temperature without the usage of a catalyst. The structures of the synthesized compounds were characterized by elemental analyses and spectral studies. Also, quantum mech. calculations were carried out using the ab initio and DFT methods at the HF/6-31G (d,p) and B3LYP/6-31G (d,p) levels of theory to determine the stability of the two E and Z-isomers from both the hypothetical and real reactions between phenantridine or isoquinoline and di-Me acetylendicarboxylate in the presence of phenol derivatives for the generation of enaminoesters, in both gas phase and solvent media (polar and nonpolar). The results showed that more effective hindrance of any reactants (phenol derivatives, acetylenic esters and phenantridine or isoquinoline) should be considered for the generation of highly stereoselective enaminoester (E-isomer) in real or hypothetical synthesis. To reduce the effect of spatial hindrance on all cases (real or hypothetical synthesis) of E-enaminoester, corresponding to its more stability, the hydrogen atom and phenanthridine (or isoquinoline) moieties were positioned on the side of the double bond within the structure of an enaminoester. The E-isomers were recognized as the preferential form of the highly stable enaminoester and they can be considered as an effective product that has biol. activity. In the part of experimental materials, we found many familiar compounds, such as Ethyl propiolate(cas: 623-47-2Formula: C5H6O2)

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Fullenkamp, Christopher R.’s team published research in Tetrahedron Letters in 2020 | CAS: 623-47-2

《An improved synthesis of hemichrysophaentin-AB fragment of chrysophaentin A》 was published in Tetrahedron Letters in 2020. These research results belong to Fullenkamp, Christopher R.; Sulikowski, Gary A.. Category: esters-buliding-blocks The article mentions the following:

Synthetic fragments of chrysophaentin A, a rare antimicrobial marine natural product, were required to support structure-activity and mechanism of action studies. Hemichrysophaentin (I), a synthetic fragment of chrysophaentin A showed antimicrobial activity against Gram-pos. bacteria, presumably acting through the inhibition of the microbial tubulin-like protein FtsZ. Here in, we report a concise and scalable 11-step synthesis of hemichrysophaentin featuring a stereo- and regiocontrolled installation of an E-chloroalkene followed by a Lewis acid promoted O to C migration.Ethyl propiolate(cas: 623-47-2Category: esters-buliding-blocks) was used in this study.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics