Tag: 100-200

《Design, synthesis, and biological evaluation of novel 4H-chromen-4-one derivatives as antituberculosis agents against multidrug-resistant tuberculosis》 was published in European Journal of Medicinal Chemistry in 2020. These research results belong to Zhao, Wenting; Wang, Bin; Liu, Yuke; Fu, Lei; Sheng, Li; Zhao, Hongyi; Lu, Yu; Zhang, Dongfeng. SDS of cas: 403-33-8 The article mentions the following:

A series of 4H-chromen-4-one derivatives I (R1 = H, C6H5, 4-FC6H4, etc.; R2 = H, piperidin-1-ylmethyl, pyrrolidin-1-ylmethyl, etc.; R3 = H, 4-HOC6H4, Et formate, etc.) obtained by scaffold morphing of the benzofuran compound, TAM16, were tested for antitubercular activity. Compound I (R1 = 4-HOC6H4; R2 = azetidin-1-ylmethyl; R3 = H) was active against drug-sensitive and multidrug-resistant tuberculosis. A preliminary druggability evaluation showed that the above compound displayed favorable mouse and human microsomal stability, low cytotoxicity, and acceptable oral bioavailability. An in vivo study indicated that the above compound exhibited modest efficacy in an acute mouse model of TB after 3 wk of treatment. Thus, the above compound is a promising antituberculosis lead compound The experimental part of the paper was very detailed, including the reaction process of Methyl 4-fluorobenzoate(cas: 403-33-8SDS of cas: 403-33-8)

Methyl 4-fluorobenzoate(cas: 403-33-8) is an organic fluorinated building block used for the synthesis of various pharmaceutical compounds. It can be used for the preparation of Blonanserin.SDS of cas: 403-33-8

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《Synthesis, characterization, and determination of photophysicochemical properties of peripheral and nonperipheral tetra-7-oxy-3,4-dimethylcoumarin substituted zinc, indium phthalocyanines》 was written by Artuc, Gamze Oezguel; Karapinar, Beguemhan; Oezdemir, Muecahit; Bulut, Mustafa. Computed Properties of C7H12O3This research focused onzinc indium tetraoxydimethylcoumarinylphthalocyanine complex preparation fluorescence lifetime photodynamic therapy. The article conveys some information:

The photochem. and photophys. properties of peripheral and nonperipheral zinc and indium phthalocyanines containing 7-oxy-3,4-dimethylcoumarin synthesized were investigated in this study. 7-Hydroxy-3,4-dimethylcoumarin (1) was synthesized via Pechmann condensation reaction and then the phthalonitrile derivatives [4-(7-oxy-3,4-dimethylcoumarino)phthalonitrile (2) and 3-(7-oxy-3,4-dimethylcoumarino)phthalonitrile (3)] were synthesized by nucleophilic aromatic substitution. Phthalocyanine compounds containing coumarin units on peripheral (4 and 5) and nonperipheral (6 and 7) positions were prepared via cyclotetramerization of phthalonitrile compounds All compounds’ characterizations were performed by spectroscopic methods and elemental anal. The phthalocyanine derivatives (4-7) photochem. and photophys. properties were studied in DMF. The photophys. (fluorescence quantum yields and lifetimes) and photochem. (singlet oxygen and photodegradation quantum yields) properties of these novel phthalocyanines (4-7) were studied in DMF. They produced good singlet oxygen (e.g., ΦΔ = 0.93 for 7) and showed appropriate photodegradation (in the order of 10-5), which is very important for photodynamic therapy applications. The experimental process involved the reaction of Ethyl 2-methyl-3-oxobutanoate(cas: 609-14-3Computed Properties of C7H12O3)

Ethyl 2-methyl-3-oxobutanoate(cas: 609-14-3) belongs to ketone compounds. They are most widely used as solvents, especially in industries manufacturing explosives, lacquers, paints, and textiles. Ketones are also used in tanning, as preservatives, and in hydraulic fluids.Computed Properties of C7H12O3

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

《Metal-Free C-H Functionalization via Diaryliodonium Salts with a Chemically Robust Dummy Ligand》 was written by Chen, Yixuan; Gu, Yuefei; Meng, Huan; Shao, Qianzhen; Xu, Zhenchuang; Bao, Wenjing; Gu, Yucheng; Xue, Xiao-Song; Zhao, Yanchuan. SDS of cas: 609-08-5This research focused onunsym iodonium salt preparation; Cross-Coupling; C−H Functionalization; Diaryliodonium Salts; Hypervalent Compounds; Structural Diversification. The article conveys some information:

A two-step strategy for the transition-metal-free C-H functionalization of arenes using unsym. iodonium salts as versatile synthetic linchpins was presented. The key to the success of this strategy was the identification of the 3,5-dimethyl-4-isoxazolyl (DMIX) group as a superior dummy ligand, which enabled not only site-selective C-H functionalization to afford unsym. iodonium salts I [R = Ph, 2-thienyl, 3,4-di-ClC6H4, etc.; X = OAc, OTs], but also highly selective aryl transfer during the subsequent metal-free coupling reaction. Both electron-rich and moderately electron-deficient arenes could be converted into the iodonium salts through C-H functionalization, allowing for diverse structural elaboration by metal-free C-N, C-C, C-S, and C-O coupling.Diethyl 2-methylmalonate(cas: 609-08-5SDS of cas: 609-08-5) was used in this study.

Diethyl 2-methylmalonate(cas: 609-08-5) belongs to aliphatic hydrocarbons. Aliphatic hydrocarbons belong to the most abundant fraction in crude oil. Aliphatics molecules are linear or branched open-chain structures such as n-alkanes, isoalkanes, cycloalkanes (naphthenes), terpenes and steranes.SDS of cas: 609-08-5

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Ester – Wikipedia,
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《Intramolecular hydrogen bonds. V. Aliphatic hydroxy carboxylates》 was published in Bulletin of the Chemical Society of Japan in 1965. These research results belong to Mori, Nobuo; Omura, Satoshi; Kobayashi, Norihiko; Tsuzuki, Yojiro. Recommanded Product: Cis-methyl 2-hydroxycyclohexanecarboxylate The article mentions the following:

cf. CA 63, 17169d. The ir spectra of a number of hydroxy carboxylates in CCl4 were measured and the bands were explained on the basis of the possible rotational isomers around the Cα-O axis, as shown in I, II, IIIa, and IIIb and their mirror images. The aliphatic esters studied are of the type R1R2C(OH)(CH2)n-1CO2R (IV) (n, R1, R2, and R given): 1, H, H, Et (IVa); 1, Me, H, Me (IVb) (b46 68°); 1, Me, H, Et (IVc); 1, Me, H, iso-Pr (IVd) (b40 74°); 1, Me, Me, Et (IVe); 2, H, H, Me (IVf) (b15 74°); 2, H, H, Et (IVg); 2, Me, H, Me (IVh) (b13 67°); 2, Me, H, Et (IVi); 2, Me, Me, Me (IVj) (b15 67°); 3, Me, H, Et (IVk) (b2 85-7°); 5, H, H, Et (IVl) (b20 138°); 6, H, H, Et (b15 145°); 8, H, H, Et (b2 131-2°); 9, H, H, Et; 10, H, H, Et. The following cyclic esters (V) were studied (R and position of OH given): Me, 1 (Va) (b10 87°, n25D 1.4585); Me, cis-2 (b14 103°, n25D 1.4637); Et, cis-2; Me, trans-2 (b14 112.5°, n25D 1.4634); Et, trans-2; Me, cis-3 (Vb) (b5 113-15°, n25D 1.4658); Me, trans-3 (b6 111-12° n25D 1.4657); Me, cis-4 (Vc) (b12 128°, n25D 1.4684); Me, trans-4 (b12 125°, n25D 1.4669). The α-OH esters IVa-e and Va showed a strong band due to H bonding with carbonyl oxygen (form I) and a weak one due to H bond with ether oxygen (form II). The frequency of the latter band decreased with increasing number of Me groups attached to the α-carbon atom. The ratio of the absorbance of the weak band to that of the strong band (Dw/Ds) was substantially constant in α-esters, but decreased as the alc. alkyl portion of the ester group increased in bulk or in the number of C atoms. The relatively high ratio for Va was explained in terms of possible steric repulsion between the axial H on C-2 and C-6 and the alkoxy group. Of the β-OH esters studied, IVf and IVg showed bands corresponding to forms I, IIIa and IIIb, while IVh-j showed bands corresponding to forms I, II and a mixture of IIIa and IIIb. The Me group on the β-carbon atom sterically serve to make the OH and the ester group closer together; the non-bonded forms IIIa and IIIb decrease in proportion, and the form II comes into existence. IVk and IV1 showed 3 bands corresponding to forms I, IIIa, and a mixture of IIIa and IIIb. Higher ω-hydroxy esters formed no H-bonding. The absence of H-bonding in Vc was due to the instabilization resulting from assuming the boat or twist conformation. The orientation of the ester group in its 1,3-diaxial chair conformation is unfavorable for H-bonding in Vb. Comparison of the H-bonding frequencies of the hydroxy esters with α,ω-alkanediols and ω-methoxy alkanols of the series RO(CH2)nOH, where R = Me or H, indicated, the frequency corresponding to form I in esters was much lower, but for form II, it was higher than those of the other series, when the number of members in a ring to be formed through H bonding was equal to 5. When the ring consists of six members or more, the frequencies for forms I and II of the esters were higher than those of both the alkanol series. The experimental part of the paper was very detailed, including the reaction process of Cis-methyl 2-hydroxycyclohexanecarboxylate(cas: 936-03-8Recommanded Product: Cis-methyl 2-hydroxycyclohexanecarboxylate)

Cis-methyl 2-hydroxycyclohexanecarboxylate(cas: 936-03-8) belongs to esters. They are important in biology, being one of the main classes of lipids and comprising the bulk of animal fats and vegetable oils. They perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market.Recommanded Product: Cis-methyl 2-hydroxycyclohexanecarboxylate

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

《Divergent Synthesis of Multisubstituted Unsymmetric Pyrroles and Pyrrolin-4-ones from Enamino Esters via Copper-Catalyzed Aerobic Dimerization》 was published in European Journal of Organic Chemistry in 2019. These research results belong to Chen, Zhi-Wei; Zheng, Lei; Liu, Jin. Computed Properties of C6H10O3 The article mentions the following:

A facile synthetic method to access multisubstituted unsym. pyrrole and pyrrolin-4-one derivatives is disclosed. In the presence of Cu(OAc)2 and KOAc, substituted pyrrole derivatives are produced in good yields (up to 93 %) through oxidative cyclization of enamino esters. Meanwhile, using CuCl2 and TFA (trifluoroacetic acid), pyrrolin-4-one derivatives are obtained in excellent yields (up to 94 %) through 1,2-aryl migration. A wide range of functional groups have been tolerated, and a reliable method for the synthesis of valuable multisubstituted pyrroles and pyrrolin-4-ones has been developed. In the experiment, the researchers used many compounds, for example, Methyl 3-oxovalerate(cas: 30414-53-0Computed Properties of C6H10O3)

Methyl 3-oxovalerate(cas: 30414-53-0) belongs to ketone compounds. They are most widely used as solvents, especially in industries manufacturing explosives, lacquers, paints, and textiles. Ketones are also used in tanning, as preservatives, and in hydraulic fluids.Computed Properties of C6H10O3

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

《3D-Printed Polypropylene Continuous-Flow Column Reactors: Exploration of Reactor Utility in SNAr Reactions and the Synthesis of Bicyclic and Tetracyclic Heterocycles》 was written by Rao, Zenobia X.; Patel, Bhaven; Monaco, Alessandra; Cao, Zi Jing; Barniol-Xicota, Marta; Pichon, Enora; Ladlow, Mark; Hilton, Stephen T.. Recommanded Product: Methyl 4-fluoro-3-nitrobenzoateThis research focused onthree dimensional printed polypropylene continuous flow reactor; bicyclic tetracyclic heterocycle preparation. The article conveys some information:

3D printing has the potential to transform the way in which chem. reactions are carried out due to its low-cost, ease-of-use as a technol. and its capacity to expedite the development of iteratively enhanced prototypes. In this present study, we developed a novel, low-cost polypropylene (PP) column reactor that was incorporated into an existing continuous-flow reactor for the synthesis of heterocycles. The utility and solvent resistance of the printed devices were explored in SNAr reactions to produce substituted aniline derivatives and in the synthesis of bicyclic and tetracyclic heterocycles. Using this approach, a range of heterocyclic compounds was synthesized including the core structure of the natural product (±)-γ-lycorane and structurally complex compounds based on the tetracyclic core of the erythrina alkaloids. The results came from multiple reactions, including the reaction of Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9Recommanded Product: Methyl 4-fluoro-3-nitrobenzoate)

Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9) belongs to methyl benzoate. Methyl benzoate reacts at both the ring and the ester, depending on the substrate. Electrophiles attack the ring, illustrated by acid-catalysed nitration with nitric acid to give methyl 3-nitrobenzoate.Recommanded Product: Methyl 4-fluoro-3-nitrobenzoate

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Safety of Diethyl 2-methylmalonateIn 2021 ,《Methyl Radical Initiated Kharasch and Related Reactions》 was published in Advanced Synthesis & Catalysis. The article was written by Tappin, Nicholas D. C.; Renaud, Philippe. The article contains the following contents:

An improved procedure to run halogen atom and related chalcogen group transfer radical additions is reported. The procedure relies on the thermal decomposition of di-tert-butylhyponitrite (DTBHN), a safer alternative to the explosive diacetyl peroxide, to produce highly reactive Me radicals that can initiate the chain process. This mode of initiation generates byproducts that are either gaseous (N2) or volatile (acetone and Me halide) thereby facilitating greatly product purification by either flash column chromatog. or distillation In addition, remarkably simple and mild reaction conditions (refluxing EtOAc during 30 min under normal atm.) and a low excess of the radical precursor reagent (2 equiv) make this protocol particularly attractive for preparative synthetic applications. This initiation procedure has been demonstrated with a broad scope since it works efficiently to add a range of electrophilic radicals generated from iodides, bromides, selenides and xanthates over a range of unactivated terminal alkenes. A diverse set of radical trap substrates exemplifies a broad functional group tolerance. Finally, di-tert-Bu peroxyoxalate (DTBPO) is also demonstrated as alternative source of tert-butoxyl radicals to initiate these reactions under identical conditions which gives gaseous byproducts (CO2). The results came from multiple reactions, including the reaction of Diethyl 2-methylmalonate(cas: 609-08-5Safety of Diethyl 2-methylmalonate)

Diethyl 2-methylmalonate(cas: 609-08-5) belongs to aliphatic hydrocarbons. Aliphatic hydrocarbons belong to the most abundant fraction in crude oil. Aliphatics molecules are linear or branched open-chain structures such as n-alkanes, isoalkanes, cycloalkanes (naphthenes), terpenes and steranes.Safety of Diethyl 2-methylmalonate

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

Product Details of 6149-41-3In 2019 ,《Synthesis of the Sex Pheromone of the Oleander Scale (Aspidiotus nerii)》 was published in Journal of Organic Chemistry. The article was written by Castaneda, Mary Montano; Bargues, Javier Marzo; Primo, Jaime; Fuertes, Ismael Navarro. The article contains the following contents:

A total synthesis of the oleander scale [Aspidiotus nerii (Bouche)] sex pheromone (I), the unique sesquiterpenoid containing a cyclobutane moiety of this class of compounds, has been developed. In order to implement this sex pheromone as a new environmentally friendly tool to manage this pest, a more cost-effective, multigram synthesis was required. This new synthetic route, having a Blaise reaction, iron-catalyzed carbon-carbon coupling, and [2 + 2] photocycloaddition reactions as key steps, provides a general access to 4-alkyl lactones as well as a robust access to the target sex pheromone. Starting from readily available compounds as 3-hydroxypropanenitrile, Et bromoacetate, and 2-acetylbutyrolactone, the synthetic sequence afforded the A. nerii sex pheromone with min. intermediate purification and good overall yield in nine linear steps. In the experimental materials used by the author, we found Methyl 3-hydroxypropanoate(cas: 6149-41-3Product Details of 6149-41-3)

Methyl 3-hydroxypropanoate(cas: 6149-41-3) belongs to esters with low molecular weight are commonly used as fragrances and found in essential oils and pheromones. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Product Details of 6149-41-3

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Related Products of 4248-19-5In 2019 ,《Use of a scaffold peptide in the biosynthesis of amino acid-derived natural products》 was published in Science (Washington, DC, United States). The article was written by Ting, Chi P.; Funk, Michael A.; Halaby, Steve L.; Zhang, Zhengan; Gonen, Tamir; van der Donk, Wilfred A.. The article contains the following contents:

Genome sequencing of environmental bacteria allows identification of biosynthetic gene clusters encoding unusual combinations of enzymes that produce unknown natural products. We identified a pathway in which a ribosomally synthesized small peptide serves as a scaffold for nonribosomal peptide extension and chem. modification. Amino acids are transferred to the carboxy terminus of the peptide through ATP and aminoacyltRNA-dependent chem. that is independent of the ribosome. Oxidative rearrangement, carboxymethylation, and proteolysis of a terminal cysteine yields an amino acid-derived small mol. Microcrystal electron diffraction demonstrates that the resulting product is isosteric to glutamate. We show that a similar peptide extension is used during the biosynthesis of the ammosamides, which are cytotoxic pyrroloquinoline alkaloids. These results suggest an alternative paradigm for biosynthesis of amino acid-derived natural products. In the experiment, the researchers used tert-Butyl carbamate(cas: 4248-19-5Related Products of 4248-19-5)

tert-Butyl carbamate(cas: 4248-19-5) belongs to anime. Primary amines having a tertiary alkyl group (R3CNH2) are difficult to prepare with most methods but are made industrially by the Ritter reaction. In this method a tertiary alcohol reacts with hydrogen cyanide (HCN) in the presence of a concentrated strong acid; a formamide, RNH―CHO, is formed first, which then undergoes hydrolysis.Related Products of 4248-19-5

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Quality Control of tert-Butyl carbamateIn 2019 ,《Stimulated Raman Excited Fluorescence Spectroscopy of Visible Dyes》 appeared in Journal of Physical Chemistry Letters. The author of the article were Xiong, Hanqing; Qian, Naixin; Miao, Yupeng; Zhao, Zhilun; Min, Wei. The article conveys some information:

Fluorescence spectroscopy and Raman spectroscopy are 2 major classes of spectroscopy methods in phys. chem. Very recently, stimulated Raman excited fluorescence (SREF) was demonstrated (Xiong, H.; et al. Nature Photonics , 2019, 13, 412-417) as a new hybrid spectroscopy that combines the vibrational specificity of Raman spectroscopy with the superb sensitivity of fluorescence spectroscopy (down to the single-mol. level). However, this proof-of-concept study was limited by both the tunability of the com. laser source and the availability of the excitable mols. in the near-IR. As a result, the generality of SREF spectroscopy remains unaddressed, and the understanding of the critical electronic preresonance condition is lacking. The authors built a modified excitation source to explore SREF spectroscopy in the visible region. Harnessing a large palette of red dyes, the authors have systematically studied SREF spectroscopy on a dozen different cases with a fine spectral interval of several nanometers. The results not only establish the generality of SREF spectroscopy for a wide range of mols. but also reveal a tight window of proper electronic preresonance for the stimulated Raman pumping process. Theor. modeling and further experiments on newly synthesized dyes also support the obtained insights, which would be valuable in designing and optimizing future SREF experiments for single-mol. vibrational spectroscopy and supermultiplex vibrational imaging. The results came from multiple reactions, including the reaction of tert-Butyl carbamate(cas: 4248-19-5Quality Control of tert-Butyl carbamate)

tert-Butyl carbamate(cas: 4248-19-5) belongs to anime. Hydrogen peroxide (H2O2) and peroxy acids generally add an oxygen atom to the nitrogen of amines. With primary amines, this step is normally followed by further oxidation, leading to nitroso compounds, RNO, or nitro compounds, RNO2. Secondary amines are converted to hydroxylamines, R2NOH, and tertiary amines to amine oxides, R3NO.Quality Control of tert-Butyl carbamate

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