Tag: 100-200

Computed Properties of C4H7NO2SIn 2020 ,《Design, Synthesis, and Evaluation of the Antifungal Activity of Novel Pyrazole-Thiazole Carboxamides as Succinate Dehydrogenase Inhibitors》 appeared in Journal of Agricultural and Food Chemistry. The author of the article were Yu, Bin; Zhou, Shuang; Cao, Lixin; Hao, Zesheng; Yang, Dongyan; Guo, Xiaofeng; Zhang, Nailou; Bakulev, Vasiliy A.; Fan, Zhijin. The article conveys some information:

Succinate dehydrogenase (SDH) is regarded as a promising target for fungicide discovery. To continue our ongoing studies on the discovery of novel SDH inhibitors as fungicides, novel pyrazole-thiazole carboxamides were designed, synthesized, and evaluated for their antifungal activity. The results indicated that compounds 9ac, 9bf, and 9cb showed excellent in vitro activities against Rhizoctonia cerealis with EC50 values from 1.1 to 4.9 mg/L, superior to that of the com. fungicide thifluzamide (EC50 = 23.1 mg/L). Compound 9cd (EC50 = 0.8 mg/L) was far more active than thifluzamide (EC50 = 4.9 mg/L) against Sclerotinia sclerotiorum. Compound 9ac exhibited promising in vivo activity against Rhizoctonia solani (90% at 10 mg/L), which was better than that of thifluzamide (80% at 10 mg/L). The field experiment showed that compound 9ac had 74.4% efficacy against Rhizoctonia solani on the 15th day after two consecutive sprayings at an application rate of 4.80 g a.i./667 m2, which was close to that of thifluzamide (83.3%). Furthermore, mol. docking explained the possible binding mode of compound 9ac in the RcSDH active site. Our studies indicated that the pyrazole-thiazole carboxamide hybrid is a new scaffold of SDH inhibitors. The experimental process involved the reaction of Ethyl 2-amino-2-thioxoacetate(cas: 16982-21-1Computed Properties of C4H7NO2S)

Ethyl 2-amino-2-thioxoacetate(cas: 16982-21-1) belongs to anime. Amines characteristically form salts with acids; a hydrogen ion, H+, adds to the nitrogen. With the strong mineral acids (e.g., H2SO4, HNO3, and HCl), the reaction is vigorous. Salt formation is instantly reversed by strong bases such as NaOH. Neutral electrophiles (compounds attracted to regions of negative charge) also react with amines; alkyl halides (R′X) and analogous alkylating agents are important examples of electrophilic reagents.Computed Properties of C4H7NO2S

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Electric Literature of C4H5ClO3In 2019 ,《Design, synthesis and biological evaluation of novel 7-amino-[1,2,4]triazolo[4,3-f]pteridinone, and 7-aminotetrazolo[1,5-f]pteridinone derivative as potent antitumor agents》 appeared in European Journal of Medicinal Chemistry. The author of the article were Hou, Yunlei; Zhu, Liangyu; Li, Zhiwei; Shen, Qi; Xu, Qiaoling; Li, Wei; Liu, Yajing; Gong, Ping. The article conveys some information:

To develop novel therapeutic agents with anticancer activities, two series of novel 7-amino-[1,2,4]triazolo[4,3-f]pteridinone, and 7-aminotetrazolo[1,5-f]pteridinone derivatives were designed and synthesized. All compounds were tested for anti-proliferative activities against five cancer cell lines. The structure-activity relationships (SARs) studies were conducted through the variation in two regions, the moiety of A ring and the terminal aniline B on pteridinone core. 1-Methyl-1,2,4-triazole derivative I with 2,6-dimethylpiperazine showed the most potent antiproliferative activity against A549, PC-3, HCT116, MCF-7 and MDA-MB-231 cell lines with IC50 values of 0.16 μM, 0.30 μM, 0.51 μM, 0.30 μM, and 0.70 μM, resp. Combined with the results of the mol. docking and enzymic studies, the PLK1 was very likely to be one of the drug targets of compound I. Furthermore, to clarify the anticancer mechanism of compound I, further explorations in the bioactivity were conducted. The results showed that compound I obviously inhibited proliferation of A549 cell lines, induced a great decrease in mitochondrial membrane potential leading to apoptosis of cancer cells, suppressed the migration of tumor cells, and arrested G1 phase of A549 cells. After reading the article, we found that the author used Ethyl oxalyl monochloride(cas: 4755-77-5Electric Literature of C4H5ClO3)

Ethyl oxalyl monochloride(cas: 4755-77-5) belongs to acyl chlorides. Lacking the ability to form hydrogen bonds, acyl chlorides have lower boiling and melting points than similar carboxylic acids. For example, acetic acid boils at 118 °C, whereas acetyl chloride boils at 51 °C. Like most carbonyl compounds, infrared spectroscopy reveals a band near 1750 cm−1.Electric Literature of C4H5ClO3

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

《Palladium-catalyzed aryloxy- and alkoxycarbonylation of aromatic iodides in γ-valerolactone as bio-based solvent》 was published in Journal of Organometallic Chemistry in 2020. These research results belong to Tukacs, Jozsef M.; Marton, Balint; Albert, Eszter; Toth, Imre; Mika, Laszlo T.. Formula: C8H7FO2 The article mentions the following:

Fossil-based solvents and triethylamine as a toxic and volatile base were successfully replaced with γ-valerolactone as a non-volatile solvent and K2CO3 as inorganic base in the alkoxy- and aryloxycarbonylation of aryl iodides using phosphine-free Pd catalyst systems. By this, the traditional systems were not simply replaced but also significantly improved. In the study, the effects of different reaction parameters, i.e. the use of several other solvents, the temperature, the carbon monoxide pressure, the base and the catalyst concentrations, were evaluated in details on the efficiency of the carbonylations. To gather some information on the mechanism of these reactions, the effects of the electronic parameters (σ) of various aromatic substituents of the aryl iodides as well as the influence of para-substitution of phenol were investigated on the activity. For a comparison, the aryl-substituted aryl iodides were also reacted with methanol and aryl iodide was also alkoxycarbonylated using several different lower alcs. From the observed correlations between the electronic parameters of the aromatic substituents and the rates, it appears that the rate determining step is the oxidative addition of Ar-I to Pd0, provided that sufficient amounts of nucleophiles are present for the ester formation. If this is not the case, the rate of nucleophile attack might determine the overall rate. The experimental part of the paper was very detailed, including the reaction process of Methyl 4-fluorobenzoate(cas: 403-33-8Formula: C8H7FO2)

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.Formula: C8H7FO2

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

《Design and Scalable Synthesis of N-Alkylhydroxylamine Reagents for the Direct Iron-Catalyzed Installation of Medicinally Relevant Amines》 was published in Angewandte Chemie, International Edition in 2020. These research results belong to Falk, Eric; Makai, Szabolcs; Delcaillau, Tristan; Guertler, Laura; Morandi, Bill. Safety of N-tert-Butoxycarbonylhydroxylamine The article mentions the following:

Secondary and tertiary alkylamines are privileged substance classes that are often found in pharmaceuticals and other biol. active small mols. Herein, the authors report their direct synthesis from alkenes through an aminative difunctionalization reaction enabled by iron catalysis. A family of ten novel hydroxylamine-derived aminating reagents were designed for the installation of several medicinally relevant amine groups, such as methylamine, morpholine and piperazine, through the aminochlorination of alkenes. The method has excellent functional group tolerance and a broad scope of alkenes was converted to the corresponding products, including several drug-like mols. Besides aminochlorination, the installation of other functionalities through aminoazidation, aminohydroxylation and even intramol. carboamination reactions, was demonstrated, further highlighting the broad potential of these new reagents for the discovery of novel amination reactions. The experimental part of the paper was very detailed, including the reaction process of N-tert-Butoxycarbonylhydroxylamine(cas: 36016-38-3Safety of N-tert-Butoxycarbonylhydroxylamine)

N-tert-Butoxycarbonylhydroxylamine(cas: 36016-38-3) belongs to anime. The methylamines occur in small amounts in some plants. Many polyfunctional amines (i.e., those having other functional groups in the molecule) occur as alkaloids in plants—for example, mescaline, 2-(3,4,5-trimethoxyphenyl)ethylamine; the cyclic amines nicotine, atropine, morphine, and cocaine; and the quaternary salt choline, N-(2-hydroxyethyl)trimethylammonium chloride, which is present in nerve synapses and in plant and animal cells.Safety of N-tert-Butoxycarbonylhydroxylamine

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

The author of 《Oridonin derivatives as potential anticancer drug candidates triggering apoptosis through mitochondrial pathway in the liver cancer cells》 were Luo, Dongdong; Yi, Yujiao; Peng, Kai; Liu, Tangrong; Yang, Jiayu; Liu, Shan; Zhao, Wanzhou; Qu, Xianjun; Yu, Wengong; Gu, Yuchao; Wan, Shengbiao. And the article was published in European Journal of Medicinal Chemistry in 2019. Category: esters-buliding-blocks The author mentioned the following in the article:

The biol. function of the natural ent-kaurene diterpenoid isolated from genus Isodon, oridonin, has been intensively studied. However, its mechanism studies and clin. applications were hampered by its moderate biol. activities. In order to enlarge the applied range of oridonin and explore its mechanism of action, a series of derivatives were designed and synthesized based on the structure of oridonin. Some of the derivatives were significantly more potent than oridonin against four cancer cell lines. Especially, the most potent compound 20 markedly inhibited the proliferation of well differentiated HepG2 and poorly differentiated PLC/PRF/5 cells, with IC50 values as low as 1.36 μM and 0.78 μM resp., while the IC50 values of oridonin are 8.12 μM and 7.41 μM. We found that compound 20 inhibited liver cancer cell proliferation via arresting cell cycle at G1 phase. Moreover, it induced liver cancer cell apoptosis by decreasing the mitochondrial membrane potential, increasing intracellular reactive oxygen species level and inducing the expression of apoptosis-related proteins. Furthermore, compound 20 significantly inhibited growth of PLC/PRF/5 xenograft tumors in nude mice and had no observable toxic effect. Altogether, these results indicated that compound 20 is a promising lead for liver cancer therapeutics. The experimental process involved the reaction of Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9Category: esters-buliding-blocks)

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.Category: esters-buliding-blocks

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

In 2019,Angewandte Chemie, International Edition included an article by Jiang, Heng; Seidler, Gesa; Studer, Armido. Related Products of 2495-35-4. The article was titled 《Carboamination of Unactivated Alkenes through Three-Component Radical Conjugate Addition》. The information in the text is summarized as follows:

Three-component radical conjugate additions of unactivated alkenes to Michael acceptors was reported. Amidyl radicals, oxidatively generated from α-amido oxy acids using redox catalysis, acted as the third reaction component which add to the unactivated alkenes. The adduct radicals engage in Giese type additions to Michael acceptors and provide, after reduction, the three-component products in an overall alkene carboamination reaction. Transformations which can be conducted under practical mild conditions featured high functional group tolerance and broad substrate scope. The results came from multiple reactions, including the reaction of Benzyl acrylate(cas: 2495-35-4Related Products of 2495-35-4)

Benzyl acrylate(cas: 2495-35-4) has been used in preparation of high refractive index polyacrylates. Benzyl acrylate is used in the preparation of heptanoic acid benzyl ester. It is used to prepare polybenzylacrylate using azobisisobutyronitrile as initiator.Related Products of 2495-35-4

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

In 2017,Thikekar, Tushar Ulhas; Sun, Chung-Ming published 《Palladium-Catalyzed Regioselective Synthesis of 1,2-Fused Indole-Diazepines via [5+2] Annulation of o-Indoloanilines with Alkynes》.Advanced Synthesis & Catalysis published the findings.SDS of cas: 329-59-9 The information in the text is summarized as follows:

An efficient and regioselective palladium(II)-catalyzed [5+2] annulation of unprotected o-indoloanilines with internal alkynes under microwave irradiation has been explored. The diverse imine-containing 1,2-fused indole[1,7-a]diazepines, e.g., I are constructed in moderate to excellent yields. The mechanistic pathway shows pivalic acid and mol. oxygen to play crucial roles for the regeneration of highly active electrophilic palladium species in the catalytic cycle. The experimental part of the paper was very detailed, including the reaction process of Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9SDS of cas: 329-59-9)

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.SDS of cas: 329-59-9Methyl 4-fluoro-3-nitrobenzoate is used to prepare dimethyl 3-nitro-3′,4-oxydibenzoate by reacting with 3-hydroxy-benzoic acid methyl ester.

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

In 2017,Khan, Ajmal; Khan, Sardaraz; Khan, Ijaz; Zhao, Can; Mao, Yuxue; Chen, Yan; Zhang, Yong Jian published 《Enantioselective Construction of Tertiary C-O Bond via Allylic Substitution of Vinylethylene Carbonates with Water and Alcohols》.Journal of the American Chemical Society published the findings.Category: esters-buliding-blocks The information in the text is summarized as follows:

An efficient method for the enantioselective construction of tertiary C-O bond via asym. allylic substitution of racemic vinylethylene carbonates with water and alcs. has been developed. Under the cooperative catalysis system of an in situ generated chiral palladium complex and boron reagent in mild conditions, the process allowed rapid access to valuable tertiary alcs. and ethers in high yields with complete regioselectivities and high enantioselectivities. This protocol represented the first example of direct enantioselective formation of a tertiary C-O bond with water as an oxygen donor. The synthetic utilities of the process have been demonstrated by the elaboration of the products into key intermediates of biol. relevant agents, and chiral tertiary cyclic ethers could also be provided through the sequential reactions of the allylic etherification and ring-closing metathesis. In the experimental materials used by the author, we found Methyl 3-hydroxypropanoate(cas: 6149-41-3Category: esters-buliding-blocks)

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. Category: esters-buliding-blocks

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

In 2015,Gampe, Dominique Mario; Kaufmann, Martin; Jakobi, Doerthe; Sachse, Torsten; Presselt, Martin; Beckert, Rainer; Goerls, Helmar published 《Stable and Easily Accessible Functional Dyes: Dihydrotetraazaanthracenes as Versatile Precursors for Higher Acenes》.Chemistry – A European Journal published the findings.Computed Properties of C8H6FNO4 The information in the text is summarized as follows:

A series of new dihydrotetraazaanthracenes and one new dihydrotetraazatetracene as substances for applications in organoelectronic devices and as suitable building blocks for higher azaacenes was synthesized. The condensation of aromatic diamines with dichlorodicyanopyrazine led to these tricyclic/tetracyclic compounds Syntheses of N-substituted phenylenediamines were developed to enable the introduction of multiple functional groups such as ester, amino, or nitro groups on the chromophoric system. Relationships between the structure and the spectroscopic properties could be derived from UV/Vis absorption and fluorescence spectroscopy, and by DFT and TD-DFT calculations of mol. and aggregate structures. The absorption spectra are dominated by π-π* transitions of the single mols., whereas aggregation needs to be taken into account to obtain reasonable agreement between theory and experiment in certain cases. Single-crystal x-ray analyses were carried out to examine the morphol. and solid packing effects. Finally, a dihydrotetraazaanthracene was used as a building-block to create a mesoionic octaazapentacene.Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9Computed Properties of C8H6FNO4) was used in this study.

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.Computed Properties of C8H6FNO4Methyl 4-fluoro-3-nitrobenzoate is used to prepare dimethyl 3-nitro-3′,4-oxydibenzoate by reacting with 3-hydroxy-benzoic acid methyl ester.

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

In 2009,Ayral, Erwan; Gloanec, Philippe; Berge, Gilbert; de Nanteuil, Guillaume; Mennecier, Philippe; Rupin, Alain; Verbeuren, Tony J.; Fulcrand, Pierre; Martinez, Jean; Hernandez, Jean-Francois published 《Design, synthesis, and biological evaluation of 1,5-benzothiazepine-4-one derivatives targeting factor VIIa/tissue factor》.Bioorganic & Medicinal Chemistry Letters published the findings.Recommanded Product: Methyl 4-fluoro-3-nitrobenzoate The information in the text is summarized as follows:

The 1,5-benzothiazepine-4-one scaffold was earlier shown to provide efficient protease inhibitors. In this contribution, we describe its use in the design of factor VIIa/tissue factor inhibitors. A series containing a scaffold non-substituted on its aryl part led to compound I with an IC50 of 2.16 μM. Following mol. modeling studies of this compound, a second series was prepared, which necessitated the synthesis of protected 7- or 8-substituted 1,5-benzothiazepine-4-one derivatives The experimental part of the paper was very detailed, including the reaction process 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-nitrobenzoateMethyl 4-fluoro-3-nitrobenzoate is used to prepare dimethyl 3-nitro-3′,4-oxydibenzoate by reacting with 3-hydroxy-benzoic acid methyl ester.

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