Tag: 100-200

The author of 《2-Mercapto Benzthiazole Coupled Benzyl Triazoles as New COX-2 Inhibitors: Design, Synthesis, Biological Testing and Molecular Modeling Studies》 were Yatam, Satyanarayana; Jadav, Surender Singh; Gundla, Krishna Prasadh; Paidikondala, Kalyani; Ankireddy, Ashok Reddy; Babu, Bathini Nagendra; Ahsan, Mohamed Jawed; Gundla, Rambabu. And the article was published in ChemistrySelect in 2019. Recommanded Product: 4-Cyanobenzyl bromide The author mentioned the following in the article:

A series of 2-mercapto benzothiazole linked with triazoles I (R = 4-tert-butylphenyl, naphthalen-2-yl, 3,4-dichlorolphenyl, etc.) was designed based on our previous exptl. evaluation of benzothiazole allied oxadiazoles and synthesized in two step starting from the 2-mercaptan precursor. The insilico binding mode interpretations in both COX-1/COX-2 was investigated, and their probable binding energies were predicted and ADMET properties were calculated The mol. level interactions of the designed library indicated, the aryl ring united with triazole was occupying as mefenamic acid in COX-2 active site. All the benzothiazoles were evaluated for their COX inhibitory activities as per the standard protocol reported elsewhere. The compounds I (R = 2-chlorophenyl (A), 4-carboxyphenyl and 4-carbamoylphenyl) based benzothiazoles showed the most significant COX-2 inhibitory activity with an IC50 of 4.1, 4.3 and 5.4 μM resp. The time dependant increase in inhibition of inflammation of above COX-2 inhibitors in invivo anti-inflammatory evaluation was noticed. Addnl., I (R = 3-fluorophenyl) expressed the significant DPPH scavenging activity with 80.45 percent inhibition at 100 μM and an IC50 of 27.8 μM. Furthermore, the 50 ns mol. dynamic simulations of (A) to interpret the constant residue interactions that might liable for the COX selectivity were presented. Later, they also have been tested for cancer lines at NCI and the obtained data were provided. In the part of experimental materials, we found many familiar compounds, such as 4-Cyanobenzyl bromide(cas: 17201-43-3Recommanded Product: 4-Cyanobenzyl bromide)

4-Cyanobenzyl bromide(cas: 17201-43-3) is an important intermediate for pharmaceutical production. It can be used for the synthesis of a series of piperidine-linked aromatic diimidazolines, which have been synthesized as conformationally restricted congeners of the anti-Pneumocystis carinii (PCP) drug, Pentamidine.Recommanded Product: 4-Cyanobenzyl bromide

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

In 2019,CrystEngComm included an article by Gayathri, Parthasarathy; Karthikeyan, Subramanian; Pannipara, Mehboobali; Al-Sehemi, Abdullah G.; Moon, Dohyun; Anthony, Savarimuthu Philip. Related Products of 31938-07-5. The article was titled 《Aggregation-enhanced emissive mechanofluorochromic carbazole-halogen positional isomers: tunable fluorescence via conformational polymorphism and crystallization-induced fluorescence switching》. The information in the text is summarized as follows:

Carbazole-based donor-acceptor derivatives of halogen-substituted positional isomers were synthesized and the effect of the halogen and position on the solid-state fluorescence and mechanofluorochromism was explored. All compounds showed good solid-state fluorescence (Φf = 15.67 to 31.32%). Interestingly, the crystallization of the positional isomers produced concomitant blue and green fluorescent polymorphs and tunable solid-state fluorescence. Solid-state structural anal. revealed a subtle conformational change in the acceptor unit, which led to polymorphism and tunable fluorescence. Halogen substitution induced a higher conformational twist and a large fluorescence shift between the polymorphs. The supramol. interactions (H-bonding, C-H···π and π···π) observed in the crystal lattice rigidified the fluorophores and enhanced the solid-state fluorescence. Computational studies were performed to gain insights into the electronic energy level of the fluorophore and fluorescence modulation. All fluorophores showed mechanofluorochromism (MFC), reversible fluorescence switching, upon crushing and heating. The crushed solids also showed self-reversible fluorescence switching with a longer time. Interestingly, OFF-ON reversible fluorescence switching was also demonstrated by melting and warming/scratching. The powder X-ray diffraction studies supported self-reversible and crystallization-induced fluorescence switching. In the experimental materials used by the author, we found 2-(3-Bromophenyl)acetonitrile(cas: 31938-07-5Related Products of 31938-07-5)

According to other reports, 2-(3-Bromophenyl)acetonitrile(cas: 31938-07-5) is used in the preparation of diarylpyrimidines (DAPYs) as HIV-1 non-nucleoside reverse transcriptase inhibitors.Related Products of 31938-07-5

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Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Product Details of 53005-44-0On September 21, 2012 ,《Pd(OAc)2-Catalyzed Alkoxylation of Arylnitriles via sp2 C-H Bond Activation Using Cyano as the Directing Group》 was published in Journal of Organic Chemistry. The article was written by Li, Wu; Sun, Peipei. The article contains the following contents:

A Pd(OAc)2-catalyzed ortho-alkoxylation of arylnitrile was described. Using cyano as a directing group, the aromatic C-H bond can be functionalized efficiently to generate ortho-alkoxylated arylnitrile derivatives with moderate yields. The optimal reaction conditions were identified after examining various factors such as oxidant, solvent, and reaction temperature The method was compatible to the arylnitriles with either electron-withdrawing or electron-donating groups. The experimental process involved the reaction of 2-Methoxy-6-methylbenzonitrile(cas: 53005-44-0Product Details of 53005-44-0)

2-Methoxy-6-methylbenzonitrile(cas: 53005-44-0) belongs to nitriles. Nitriles are found in many useful compounds. Nitrile rubber is also widely used as automotive and other seals since it is resistant to fuels and oils. Product Details of 53005-44-0 Industrially, the main methods for producing nitriles are ammoxidation and hydrocyanation. Both routes are green in the sense that they do not generate stoichiometric amounts of salts.

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Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Synthetic Route of C7H4FNIn 2022 ,《Development of a ruthenium-aquo complex for utilization in synthesis and catalysis for selective hydration of nitriles and alkynes》 was published in New Journal of Chemistry. The article was written by Saha, Rumpa; Mukherjee, Aparajita; Bhattacharya, Samaresh. The article contains the following contents:

Synthesis of a ruthenium(II)-aquo complex bearing 2,2′ : 6′,2”-terpyridine and a 1,4-diazabutadiene ligand, and exploration of its synthetic utility and catalytic activity are described. Ag+-assisted displacement of the coordinated chloride from the previously reported [Ru(trpy)(L-OCH3)Cl]ClO4 complex [denoted as complex 1; where L-OCH3 represents 1,4-di-(p-methoxyphenyl)azabutadiene] in aqueous ethanol affords the [Ru(trpy)(L-OCH3)(H2O)]2+ complex cation, which was isolated as a perchlorate salt (complex 1a). Complex 1a undergoes facile substitution of the aquo ligand by neutral monodentate ligands giving complexes of type [Ru(trpy)(L-OCH3)(L’)]2+, also isolated as perchlorate salts [L’ = acetonitrile (complex 1b); L’ = DMSO (complex 1c); L’ = 4-picoline (complex 1d) and L’ = PPh3 (complex 1e)]. Complexes 1b-1e can also be synthesized directly from complex 1via the Ag+-assisted displacement of coordinated chloride by the resp. monodentate L’ ligand. The crystal structures of complexes 1a, 1b and 1d were determined The complexes show intense absorptions in the visible and UV regions, the origin of which was probed into with the help of the TDDFT method. Cyclic voltammetry of the complexes shows an irreversible Ru(II)-Ru(III) oxidation within 0.9-1.6 v vs. SCE, and two ligand (trpy and L-R) based reductions on the neg. side of the SCE. The aquo-complex (1a) is found to serve as an efficient catalyst for the hydration of aryl nitriles to the corresponding amides, and aryl alkynes to aldehydes. In the experiment, the researchers used 4-Fluorobenzonitrile(cas: 1194-02-1Synthetic Route of C7H4FN)

4-Fluorobenzonitrile(cas: 1194-02-1) is used as chemical intermediate, solvent for perfumes and pharmaceuticals, stabilizer for chlorinated solvents, HPLC analysis, catalyst and component of transition-metal complex catalysts.Synthetic Route of C7H4FN

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

In 2022,Wang, Shuai; Li, Xin; Jin, Shengnan; Liu, Kang; Dong, Cong; Su, Jianke; Song, Qiuling published an article in Organic Chemistry Frontiers. The title of the article was 《Difluorocarbene-enabled access to 1,3-oxazin-6-ones from enamides》.Recommanded Product: 4-Fluorobenzonitrile The author mentioned the following in the article:

An efficient and general strategy for the construction of 1,3-oxazin-6-ones with high efficiency and chemoselectivity was reported. Instead of using CO as a C1 source, difluorocarbene was introduced as a carbonyl provider. This method featured readily available starting materials and valuable products, good functional group tolerance and simple operation. In the part of experimental materials, we found many familiar compounds, such as 4-Fluorobenzonitrile(cas: 1194-02-1Recommanded Product: 4-Fluorobenzonitrile)

4-Fluorobenzonitrile(cas: 1194-02-1) is used as chemical intermediate, solvent for perfumes and pharmaceuticals, stabilizer for chlorinated solvents, HPLC analysis, catalyst and component of transition-metal complex catalysts.Recommanded Product: 4-Fluorobenzonitrile

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Eldehna, Wagdy M.; El Hassab, Mahmoud A.; Abo-Ashour, Mahmoud F.; Al-Warhi, Tarfah; Elaasser, Mahmoud M.; Safwat, Nesreen A.; Suliman, Howayda; Ahmed, Marwa F.; Al-Rashood, Sara T.; Abdel-Aziz, Hatem A.; El-Haggar, Radwan published an article in 2021. The article was titled 《Development of isatin-thiazolo[3,2-a]benzimidazole hybrids as novel CDK2 inhibitors with potent in vitro apoptotic anti-proliferative activity: Synthesis, biological and molecular dynamics investigations》, and you may find the article in Bioorganic Chemistry.HPLC of Formula: 17201-43-3 The information in the text is summarized as follows:

The present work aims at developing a new set of small mols. featuring the privileged isatin scaffold conjugated with a thiazolo[3,2-a]benzimidazole (TBI) motif through a cleavable hydrazide linker I (R = H, F, Br, OMe and NO2) and II (R = H, Br; R1 = Me, allyl, Bn, etc.) as potential anticancer CDK2 inhibitors. The growth of the two examined cell lines was significantly inhibited by most the prepared hybrids with IC50 ranges; (2.60 +/- 1.47-20.90 +/- 1.17μM, against MDA-MB-231) and (1.27 +/- 0.06-16.83 +/- 0.95μM, against MCF-7). They exerted a significance alteration in the cell cycle progression, in addition to an apoptosis induction within both MDA-MB-231 and MCF-7 cells. Furthermore, I (R = H), I (R = OMe) and II (R = H; R1 = Me) displayed potent CDK2 inhibitory action (IC50 = 96.46 +/- 5.3, 26.24 +/- 1.4 and 42.95 +/- 2.3 nM, resp.). Interestingly, the most potent CDK2 inhibitor I (R = OMe) achieved the best binding score (-11.2 Kcal/mol) and formed the most stable complex with CDK2 enzyme (RMSD = 1.24 Å ) in a 100 ns MD simulation. In addition, the MM-PBSA calculations ascribed the lowest binding free energy to the I (R = OMe)-CDK2 complex (-323.69 +/- 15.17 kJ/mol). Finally, these results suggested hybrid I (R = OMe) as a good candidate for further optimization as promising breast cancer antitumor agent and CDK2 inhibitor. The experimental process involved the reaction of 4-Cyanobenzyl bromide(cas: 17201-43-3HPLC of Formula: 17201-43-3)

4-Cyanobenzyl bromide(cas: 17201-43-3) is an important intermediate for pharmaceutical production. It can be used for the synthesis of a series of piperidine-linked aromatic diimidazolines, which have been synthesized as conformationally restricted congeners of the anti-Pneumocystis carinii (PCP) drug, Pentamidine.HPLC of Formula: 17201-43-3

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

《Well-Defined Palladium N-Heterocyclic Carbene Complexes: Direct C-H Bond Arylation of Heteroarenes》 was written by Kumar, Anuj; Kumar, Manoj; Verma, Akhilesh K.. Application In Synthesis of 4-Bromobenzonitrile And the article was included in Journal of Organic Chemistry in 2020. The article conveys some information:

A series of palladium N-heterocyclic carbene (NHC) complexes of type trans-{(NHC)PdCl2L} (L = C5H5N, 3-ClC5H4N, and PPh3) have been developed as efficient precatalysts for direct C-H bond arylation of various heteroarenes. In particular, an in situ generated new NHC ligand derived from {1,3-bis(2,6-diethylphenyl)acenaphtho[1,2-d]imidazolium} chloride is used for the stabilization of the palladium metal center. Among the screened palladium precatalysts, the most active PEPPSI themed complex was successfully employed toward direct C-H bond arylation of various heteroarenes and aryl bromides. A range of functional groups on aryl bromides as well as on heteroarenes sustained throughout the standard reaction conditions for easy access of various arylated heterocyclic compounds Significantly, the utility of the protocol was demonstrated by the effective synthesis of a precursor of raloxifene, a selective estrogen receptor modulator.4-Bromobenzonitrile(cas: 623-00-7Application In Synthesis of 4-Bromobenzonitrile) was used in this study.

4-Bromobenzonitrile(cas: 623-00-7) is classified as organic nitriles, which are commonly use solvents and are reacted further for various applications such as manufacture of polymers and intermediates for pharmaceuticals and other organic chemicals,Application In Synthesis of 4-Bromobenzonitrile It can also be used as an aryl halide test compound in developing greener reaction conditions for Suzuki cross-coupling between aryl halides and phenyl boronic acid.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

《Zn-Catalyzed Cyanation of Aryl Iodides》 was published in Journal of Organic Chemistry in 2020. These research results belong to Zhao, Lulu; Dong, Yanan; Xia, Qiangqiang; Bai, Jianfei; Li, Yuehui. COA of Formula: C7H4FN The article mentions the following:

An efficient method for the synthesis of cyanides such as ArCN [Ar = 4-ClC6H4, 4-MeC6H4, 1-naphthyl, etc.] via zinc-catalyzed cyanation of aryl iodides with formamide as cyanogen source was reported. The transformation was promoted by bisphosphine Nixantphos ligand. Under optimized conditions, a variety of electron-donating and electron-withdrawing aryl iodides were converted into the nitrile products ArCN in good to excellent yields. This approach was an exceedingly simple and benign method for the synthesis of aryl nitriles ArCN and was likely to proceed via a dinuclear-Zn concerted catalysis. The experimental part of the paper was very detailed, including the reaction process of 4-Fluorobenzonitrile(cas: 1194-02-1COA of Formula: C7H4FN)

4-Fluorobenzonitrile(cas: 1194-02-1) is used in the synthesis of flurenones, pharmaceutical prerequisites, as well as opiod receptor antagonists.COA of Formula: C7H4FN

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

The author of 《Palladium-catalyzed successive C-H bond arylations and annulations toward the π-extension of selenophene-containing aromatic skeletons》 were Shi, Xinzhe; Mao, Shuxin; Roisnel, Thierry; Doucet, Henri; Soule, Jean-Francois. And the article was published in Organic Chemistry Frontiers in 2019. HPLC of Formula: 2042-37-7 The author mentioned the following in the article:

A modular approach for the synthesis of planar π-extended selenium containing mols. from selenophene has been developed. Different combinations of Pd-catalyzed desulfitative C-H bond arylations with (2-bromo)arylsulfonyl chlorides R-2-BrC6H3SO2Cl (R = H, 4-CF3, 4-F, 5-CF3) and Pd-catalyzed intra- or/and inter-mol. C-H bond arylations with aryl bromides R1Br (R1 = 4-CNC6H4, 5-acetylthiophen-2-yl, 3-F3CC6H4, etc.) allowed the extension of the selenophene-containing aromatic skeleton at the [b]-, [c]- or [b:d]-junctions to give phenanthro[b]selenophenes, e.g. I, phenanthro[c]selenophenes, II (R2 = CN, NO2, OCH3, CF3; R3 = H, CF3) or diphenanthro[b:d]selenophenes III (R4 = H, CF3, CN; R5 = H, CF3). In the experimental materials used by the author, we found 2-Bromobenzonitrile(cas: 2042-37-7HPLC of Formula: 2042-37-7)

2-Bromobenzonitrile(cas: 2042-37-7) belongs to a group of ortho-substituted bromobenzenes that have varying hepatotoxicity effects in the presence of rat liver microsomes in vitro. 2-Bromobenzonitrile is also used as a starting material to synthesize novel benzothiophene derivatives that were found to exhibit antibacterial and antifungal activity.HPLC of Formula: 2042-37-7

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

The author of 《Pd(II)-immobilized on a nanoporous triazine-based covalent imine framework for facile cyanation of haloarenes with K4Fe(CN)6》 were Puthiaraj, Pillaiyar; Yu, Kwangsun; Shim, Sang Eun; Ahn, Wha-Seung. And the article was published in Molecular Catalysis in 2019. COA of Formula: C7H4BrN The author mentioned the following in the article:

A porous covalent organic framework incorporated with both imine and triazine functionalities (TPA-TCIF) was synthesized by Schiff-base condensation of 2,4,6-tris(4-aminophenyl)triazine and tris(4-formylphenyl)amine under the solvothermal condition of a 1-butanol:1,2-dichlorobenzene mixture The resulting TPA-TCIF was a highly ordered crystalline network with surface area of 2938 m2 g-1, which was among the highest reported imine-based porous covalent organic frameworks. TPA-TCIF was also stable in water and other organic solvents. Pd(II) was immobilized into TPA-TCIF network and the resultant Pd/TPA-TCIF was tested as a catalyst for the additive-free cyanation of haloarenes with non-toxic K4[Fe(CN)6]. The catalyst showed excellent catalytic activity, and both electron-donating / -withdrawing groups attached to the para- and meta-positions of bromoarenes produced the resp. nitriles with good to excellent yields. The catalyst could be reused up to five times without noticeable loss of activity or catalyst poisoning by cyanide ions during the reaction. In the experiment, the researchers used many compounds, for example, 4-Bromobenzonitrile(cas: 623-00-7COA of Formula: C7H4BrN)

4-Bromobenzonitrile(cas: 623-00-7) is classified as organic nitriles, which are commonly use solvents and are reacted further for various applications such as manufacture of polymers and intermediates for pharmaceuticals and other organic chemicals,COA of Formula: C7H4BrN It can also be used as an aryl halide test compound in developing greener reaction conditions for Suzuki cross-coupling between aryl halides and phenyl boronic acid.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts