Day: April 15, 2022

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: Methyl 3-bromopropanoate, is researched, Molecular C4H7BrO2, CAS is 3395-91-3, about Synthesis of Highly Enantioenriched Sulfonimidoyl Fluorides and Sulfonimidamides by Stereospecific Sulfur-Fluorine Exchange (SuFEx) Reaction.Application of 3395-91-3.

Sulfonimidamides present exciting opportunities as chiral isosteres of sulfonamides, with potential for addnl. directional interactions. Here the authors present the first modular enantioselective synthesis of sulfonimidamides, including the first stereoselective synthesis of enantioenriched sulfonimidoyl fluorides, and studies on their reactivity. A new route to sulfonimidoyl fluorides is presented from solid bench-stable, N-Boc-sulfinamide salt building blocks. Enantioenriched arylsulfonimidoyl fluorides are shown to be readily racemized by fluoride ions. Conditions are developed, which trap fluoride and enable the stereospecific reaction of sulfonimidoyl fluorides with primary and secondary amines (100% es) generating sulfonimidamides with up to 99% ee. Aryl and alkyl sulfonimidoyl fluoride reagents are suitable for mild late stage functionalization reactions, exemplified by coupling with a selection of complex amines in marketed drugs.

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Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Tan, Fei; Pu, Maoping; He, Jun; Li, Jinzhao; Yang, Jian; Dong, Shunxi; Liu, Xiaohua; Wu, Yun-Dong; Feng, Xiaoming published an article about the compound: Methyl 3-bromopropanoate( cas:3395-91-3,SMILESS:O=C(OC)CCBr ).Quality Control of Methyl 3-bromopropanoate. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:3395-91-3) through the article.

The homologation of ketones with diazo compounds was a useful strategy to synthesize one-carbon chain-extended acyclic such as PhC(O)CMeCO2MeR [R = allyl, Bn, CH2(2-naphthyl), etc.] or ring-expanded cyclic ketones e.g., I. However, the asym. homologation of acyclic ketones with α-diazo esters remains a challenge due to the lower reactivity and complicated selectivity. Herein, the enantioselective catalytic homologation of acetophenone and related derivatives with α-alkyl α-diazo esters was reported utilizing a chiral scandium(III) N,N’-dioxide as the Lewis acid catalyst. This reaction supplies a highly chemo-, regio-, and enantioselective pathway for the synthesis of optically active β-keto esters with an all-carbon quaternary center through highly selective alkyl-group migration of the ketones. Moreover, the ring expansion of cyclic ketones was accomplished under slightly modified conditions, affording a series of enantioenriched cyclic β-keto esters. D. functional theory calculations was carried out to elucidate the reaction pathway and possible working models that could explain the observed regio- and enantioselectivity.

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Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Meyer, Tim; Konrath, Robert; Kamer, Paul C. J.; Wu, Xiao-Feng published the article 《Pincer Ligand Enhanced Rhodium-Catalyzed Carbonylation of Formaldehyde: Direct Ethylene Glycol Production》. Keywords: rhodium formaldehyde ethylene glycol carbonylation catalyst.They researched the compound: Bis(2-(Di(adamantan-1-yl)phosphino)ethyl)amine( cas:1086138-36-4 ).Formula: C44H69NP2. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:1086138-36-4) here.

Formaldehyde is one of the most important bulk chems. and is produced on a million tone scale (52 million tons in 2017).[1] Since the middle of the last century, the challenge has remained to produce the valuable ethylene glycol (EG) directly from the C1 building block formaldehyde in a single step. In the systems reported so far, the reaction conditions were very harsh, often with pressures above 400 bar. However, under milder conditions, the selectivity was on the side of glycol aldehyde (GA) and the hydrogenation product methanol. Only traces of EG could be generated in the presence of a Rh catalyst. Herein, the authors describe a new Rh catalyst system with pincer ligand, which allows the direct one pot synthesis of EG from easy to handle paraformaldehyde (PFA) at remarkable mild conditions (70 bar, 100°C) and overcomes the aforementioned limitations with yield up to 40%.

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Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 3395-91-3, is researched, Molecular C4H7BrO2, about Byproducts formed During Thiol-Acrylate Reactions Promoted by Nucleophilic Aprotic Amines: Persistent or Reactive?, the main research direction is thiol acrylate nucleophilic aprotic amine Michael reaction mechanism; click chemistry; density functional theory; nucleophiles; reaction mechanisms; thiol-Michael reactions.Recommanded Product: 3395-91-3.

The nucleophile-initiated mechanism of thiol-Michael reactions naturally leads to the formation of undesired nucleophile byproducts. Three aza-Michael compounds representing nucleophile byproducts of thiol-acrylate reactions initiated by 4-dimethylaminopyridine (DMAP), 1-methylimidazole (MIM), and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) have been synthesized and their reactivity in the presence of thiolate has been investigated. Spectroscopic anal. shows that each nucleophile byproduct reacts with thiolate to produce a desired thiol-acrylate product along with liberated aprotic amines DMAP, MIM, or DBU, thus demonstrating that these byproducts are reactive rather than persistent. D. functional theor. computations support exptl. observations and predict that a β-elimination mechanism is favored for converting each nucleophile byproduct into a desired thiol-acrylate product, though an SN2 process can be competitive (i. e. within <2.5 kcal/mol) in less polar solvents. After consulting a lot of data, we found that this compound(3395-91-3)Recommanded Product: 3395-91-3 can be used in many types of reactions. And in most cases, this compound has more advantages.

Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Uzal-Varela, Rocio; Valencia, Laura; Lalli, Daniela; Maneiro, Marcelino; Esteban-Gomez, David; Platas-Iglesias, Carlos; Botta, Mauro; Rodriguez-Rodriguez, Aurora published the article 《Understanding the Effect of the Electron Spin Relaxation on the Relaxivities of Mn(II) Complexes with Triazacyclononane Derivatives》. Keywords: amido pyridyl triazacyclononanetriacetate manganese complex preparation spin relaxation relaxivity; crystal mol structure manganese trifluoromethylphenylsulfonamido triazacyclononane complex; electrochem redox triazacyclononane manganese complex.They researched the compound: Methyl 3-bromopropanoate( cas:3395-91-3 ).Reference of Methyl 3-bromopropanoate. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:3395-91-3) here.

Investigating the relaxation of water 1H nuclei induced by paramagnetic Mn(II) complexes is important to understand the mechanisms that control the efficiency of contrast agents used in diagnostic magnetic resonance imaging (MRI). Herein, a series of potentially hexadentate triazacyclononane (TACN) derivatives containing different pendant arms were designed to explore the relaxation of the electron spin in the corresponding Mn(II) complexes using a combination of 1H NMR relaxometry and theor. calculations These ligands include 1,4,7-triazacyclononane-1,4,7-triacetic acid (H3NOTA) and three derivatives in which an acetate group is replaced by sulfonamide (H3NO2ASAm), amide (H2NO2AM) or pyridyl (H2NO2APy) pendants, resp. The analog of H3NOTA containing three propionate pendant arms (H3NOTPrA) was also investigated. The x-ray structure of the derivative containing two acetate groups and a sulfonamide pendant arm [Mn(NO2ASAm)]- evidenced six-coordination of the ligand to the metal ion, with the coordination polyhedron being close to a trigonal prism. The relaxivities of all complexes at 20 MHz and 25° (1.1-1.3 mM-1 s-1) are typical of systems that lack water mols. coordinated to the metal ion. The nuclear magnetic relaxation profiles evidence significant differences in the relaxivities of the complexes at low fields (<1 MHz), which are associated with different spin relaxation rates. The zero field splitting (ZFS) parameters calculated using DFT and CASSCF methods show that electronic relaxation is relatively insensitive to the nature of the donor atoms. However, the twist angle of the two tripodal faces that delineate the coordination polyhedron, defined by the N atoms of the TACN unit (lower face) and the donor atoms of the pendant arms (upper face), has an important effect in the ZFS parameters. A twist angle close to the ideal value for an octahedral coordination (60°), such as that in [Mn(NOTPrA)]-, leads to a small ZFS energy, whereas this value increases as the coordination polyhedron approaches to a trigonal prism. After consulting a lot of data, we found that this compound(3395-91-3)Reference of Methyl 3-bromopropanoate can be used in many types of reactions. And in most cases, this compound has more advantages.

Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Peng, Xiaopeng; Chen, Jingxuan; Li, Ling; Sun, Zhiqiang; Liu, Jin; Ren, Yichang; Huang, Junli; Chen, Jianjun published the article 《Efficient Synthesis and Bioevaluation of Novel Dual Tubulin/Histone Deacetylase 3 Inhibitors as Potential Anticancer Agents》. Keywords: dual HDAC3 tubulin inhibitor preparation cancer.They researched the compound: Methyl 3-bromopropanoate( cas:3395-91-3 ).Electric Literature of C4H7BrO2. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:3395-91-3) here.

Novel dual HDAC3/tubulin inhibitors were designed and efficiently synthesized by combining the pharmacophores of SMART (tubulin inhibitor) and MS-275 (HDAC inhibitor), among which compound 15c was found to be the most potent and balanced HDAC3/tubulin dual inhibitor with high HDAC3 activity (IC50 = 30 nM) and selectivity (SI > 1000) as well as excellent antiproliferative potency against various cancer cell lines, including an HDAC-resistant gastric cancer cell line (YCC3/7) with IC50 values in the range of 30-144 nM. Compound 15c inhibited B16-F10 cancer cell migration and colony formation. In addition, 15c demonstrated significant in vivo antitumor efficacy in a B16-F10 melanoma tumor model with a better TGI (70.00%, 10 mg/kg) than that of the combination of MS-275 and SMART. Finally, 15c presented a safe cardiotoxicity profile and did not cause nephro-/hepatotoxicity. Collectively, this work shows that compound 15c represents a novel tubulin/HDAC3 dual-targeting agent deserving further investigation as a potential anticancer agent.

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Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Espina-Casado, Jorge; Fernandez-Gonzalez, Alfonso; Diaz-Garcia, Marta E.; Badia-Laino, Rosana published an article about the compound: Methyl 3-bromopropanoate( cas:3395-91-3,SMILESS:O=C(OC)CCBr ).Synthetic Route of C4H7BrO2. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:3395-91-3) through the article.

A novel nanoprobe was synthesized by functionalizing gluthatione/citric acid-carbon dots (CDs) with a benzo-isoquinolin-based mol., Me 3-(4-(2-(5-((methylsulfonyl)oxy)pentyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-6-yl)piperazin-1-yl)propanoate (water chemosensor, WCS), to detect trace amounts of water in non-aqueous media via on-off fluorescence. The design and synthesis of the free mol. WCS and the functionalized nanoprobe (CD-WCS) are described in detail and as well as their full characterization by different spectroscopic methods. WCS was found to be an excellent indicator of pH in aqueous media and exhibited, in solvents of different polarity, solvatochromic behavior. On the other hand, the modified fluorescence intensity of CD-WCS was found to be an excellent indicator for water in non-aqueous media (organic solvents and oil-based lubricants). In these media, CD-WCS showed weak fluorescence intensity due to a photoinduced electron transfer (PET) process. Sequential addition of trace amount of water led to revival of CD-WCS fluorescence intensity. The fluorescence on-off mechanisms are proposed for WCS in aqueous media as well as for CD-WCS in non-aqueous media. The anal. performance characteristics of CD-WCS showed a limit of detection for water of 0.00021% (volume/volume) in toluene and 0.00014% volume/volume in base-oil lubricant. The potential application of CD-WCS as chemosensor of water contamination in oil-based lubricants as well as green anti-wear/anti-friction lubricant additive are outlined.

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Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Synthesis and Biological Validation of a Harmine-Based, Central Nervous System (CNS)-Avoidant, Selective, Human β-Cell Regenerative Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A (DYRK1A) Inhibitor, published in 2020-03-26, which mentions a compound: 3395-91-3, mainly applied to harmine derivative preparation DYRK1A inhibitory activity diabetes SAR, Category: benzothiophene.

Recently, our group identified that harmine is able to induce β-cell proliferation both in vitro and in vivo, mediated via the DYRK1A-NFAT pathway. Since, harmine suffers from a lack of selectivity, both against other kinases and CNS off-targets, we therefore sought to expand structure-activity relationships for harmine’s DYRK1A activity, to enhance selectivity for off-targets while retaining human β-cell proliferation activity. We carried out optimization of the 9-N-position of harmine to synthesize 29 harmine-based analogs. Several novel inhibitors showed excellent DYRK1A inhibition and human β-cell proliferation capability. An optimized DYRK1A inhibitor, compound I, was identified as a novel, efficacious in vivo lead candidate. Compound I also demonstrates improved selectivity for kinases and CNS off-targets, as well as in vivo efficacy for β-cell proliferation and regeneration at lower doses than harmine. Collectively, these findings demonstrate that compound I is a much improved in vivo lead candidate as compared to harmine for the treatment of diabetes.

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Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Electric Literature of C4H7BrO2. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: Methyl 3-bromopropanoate, is researched, Molecular C4H7BrO2, CAS is 3395-91-3, about Melanin-dot-mediated delivery of metallacycle for NIR-II/photoacoustic dual-modal imaging-guided chemo-photothermal synergistic therapy. Author is Sun, Yue; Ding, Feng; Chen, Zhao; Zhang, Ruiping; Li, Chonglu; Xu, Yuling; Zhang, Yi; Ni, Ruidong; Li, Xiaopeng; Yang, Guangfu; Sun, Yao; Stang, Peter J..

Discrete Pt(II) metallacycles have potential applications in biomedicine. Herein, we engineered a dual-modal imaging and chemo-photothermal therapeutic nano-agent 1 that incorporates discrete Pt(II) metallacycle 2 and fluorescent dye 3 (emission wavelength in the second near-IR channel [NIR-II]) into multifunctional melanin dots with photoacoustic signal and photothermal features. Nano-agent 1 has a good solubility, biocompatibility, and stability in vivo. Both photoacoustic imaging and NIR-II imaging in vivo confirmed that 1 can effectively accumulate at tumor sites with good signal-to-background ratio and favorable distribution. Guided by precise dual-modal imaging, nano-agent 1 exhibits a superior antitumor performance and less severe side effects compared with a single treatment because of the high efficiency of the chemo-photothermal synergistic therapy. This study shows that nano-agent 1 provides a promising multifunctional theranostic platform for potential applications in biomedicine.

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Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Peschke, Bernd; Ankersen, Michael; Bauer, Michael; Hansen, Thomas Kruse; Hansen, Birgit Sehested; Nielsen, Karin Kramer; Raun, Kirsten; Richter, Lutz; Westergaard, Lisbet published the article 《The influence of conformational restriction in the C-terminus of growth hormone secretagogues on their potency》. Keywords: growth hormone secretagogue structure activity C terminal conformation.They researched the compound: tert-Butyl 4-(dimethylcarbamoyl)piperidine-1-carboxylate( cas:254905-58-3 ).Safety of tert-Butyl 4-(dimethylcarbamoyl)piperidine-1-carboxylate. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:254905-58-3) here.

In order to obtain more potent growth hormone secretagogues, a comparison of ipamorelin and NN703 suggested the addition of a polar group at the C-terminus of NN703. A study was conducted using constrained amines for this purpose. Here, substituted 4-piperidinylamino- and 4-dimethylaminopiperidino-substituents were found to give the most active compounds A replacement of the 4-dimethylaminopiperidino-substituent with 4-hydroxypiperidino resulted in a series of compounds, which showed in vitro activity with EC50 values in the low nanomolar range, and favorable kinetic properties, such as 40% oral bioavailability. The most promising compound was also tested in a swine in vivo model, resulting in a growth hormone level with a Cmax of over 40 ng mL-1.

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Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem