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Computed Properties of C6H3Cl2NO. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 2-Chloronicotinoyl chloride, is researched, Molecular C6H3Cl2NO, CAS is 49609-84-9, about Enantioselective Addition of Azlactones to Ethylene Sulfonyl Fluoride via Dual Catalysis. Author is Zhu, Dong-yu; Zhang, Xue-jing; Yan, Ming.

Enantioselective conjugate addition of azlactones I (R1 = Me, Ph, 2-BrC6H4, 2-furyl, 2-chloro-3-pyridinyl, etc.; R2 = Ph, PhCH2, 1-naphthylmethyl, 3-indolylmethyl, etc.) to vinylsulfonyl fluoride has been achieved via the cooperative catalysis with (DHQD)2PHAL and a hydrogen-bond donor (HBD). This approach furnishes a facile access to a range of structurally diverse azlactone sulfonyl fluoride derivatives II in good to excellent yields and enantioselectivities. The combination of azlactone and sulfonyl fluoride group produces valuable unnatural α-quaternary amino acid derivatives for the drug discovery.

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate

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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: 49609-84-9, is researched, Molecular C6H3Cl2NO, about Visible-Light-Promoted, Catalyst-Free Gomberg-Bachmann Reaction: Synthesis of Biaryls, the main research direction is biaryl photochem preparation; photochem Gomberg Bachmann arylation aryldiazonium salt benzene haloarene; charge transfer complex pyridine aryldiazonium photochem Gomberg Bachmann arylation.Related Products of 49609-84-9.

Aryldiazonium tetrafluoroborates underwent photochem. Gomberg-Bachmann reactions with aryl halides and benzene (as solvent) mediated by pyridine under white LED irradiation in the absence of catalyst to yield biaryls. Evidence is provided for the presence of an electron donor-acceptor complex between aryldiazonium tetrafluoroborates and pyridine.

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate

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The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 2-Chloronicotinoyl chloride(SMILESS: O=C(Cl)C1=CC=CN=C1Cl,cas:49609-84-9) is researched.Product Details of 31181-89-2. The article 《Design, synthesis, and antitubercular activity of 3-amidophenols with 5-heteroatomic substitutions》 in relation to this compound, is published in Archiv der Pharmazie (Weinheim, Germany). Let’s take a look at the latest research on this compound (cas:49609-84-9).

A series of novel 3-amidophenols with 5-heteroat. substitutions were designed and synthesized. Several compounds showed potent antitubercular activity against Mycobacterium tuberculosis H37Ra (MIC = 0.25-5 μg/mL). Compounds 12j and 14i also displayed good inhibitory activity against M. tuberculosis H37Rv and two clin. isolated multidrug-resistant M. tuberculosis strains (MIC = 0.39-3.12 μg/mL). The privileged compound 14i showed certain oral efficacy on a mouse infection model. The compounds are non-cytotoxic against L-O2 hepatocytes and RAW264.7 macrophagocytes. They did not exert inhibitory activity against representative Gram-pos. and Gram-neg. bacteria.

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate

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Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, European Journal of Medicinal Chemistry called Pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one derivatives as CDK8 inhibitors, Author is Martinez-Gonzalez, Sonia; Garcia, Ana Belen; Albarran, M. Isabel; Cebria, Antonio; Amezquita-Alves, Adrian; Garcia-Campos, Francisco Javier; Martinez-Gago, Jaime; Martinez-Torrecuadrada, Jorge; Munoz, Ines; Blanco-Aparicio, Carmen; Pastor, Joaquin, which mentions a compound: 49609-84-9, SMILESS is O=C(Cl)C1=CC=CN=C1Cl, Molecular C6H3Cl2NO, Application of 49609-84-9.

CDK8 is a cyclin-dependent kinase that forms part of the mediator complex, and modulates the transcriptional output from distinct transcription factors involved in oncogenic control. Overexpression of CDK8 has been observed in various cancers, representing a potential target for developing novel CDK8 inhibitors in cancer therapeutics. In the course of our investigations to discover new CDK8 inhibitors, we designed and synthesized tricyclic pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one derivatives, by introduction of chem. complexity in the multi-kinase inhibitor Sorafenib taking into account the flexibility of the P-loop motif of CDK8 protein observed after anal. of structural information of co-crystallized CDK8 inhibitors. In vitro evaluation of the inhibitory activity of the prepared compounds against CDK8 led us to identify compound I as the most potent inhibitor of the series (IC50 = 8.25 nM). Co-crystal studies and the remarkable selectivity profile of compound I are presented. Compound I showed moderate reduction of phosphorylation of CDK8 substrate STAT1 in cells, in line with other reported Type II CDK8 inhibitors. We propose herein an alternative to find a potential therapeutic use for this chem. series.

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate

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SDS of cas: 49609-84-9. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 2-Chloronicotinoyl chloride, is researched, Molecular C6H3Cl2NO, CAS is 49609-84-9, about Pd-Catalysed Suzuki-Miyaura cross-coupling of aryl chlorides at low catalyst loadings in water for the synthesis of industrially important fungicides. Author is Orecchia, Patrizio; Petkova, Desislava Slavcheva; Goetz, Roland; Rominger, Frank; Hashmi, A. Stephen K.; Schaub, Thomas.

The Suzuki-Miyaura coupling reaction of electron-poor aryl chlorides in the synthesis of crop protection-relevant active ingredients in water is disclosed. Optimization of the reaction conditions allowed running the reaction with 50 ppm of Pd-catalyst loading without an addnl. organic solvent in the cross-coupling reaction step in short reaction times. The system was optimized for the initial cross-coupling step of the large scale produced fungicides Boscalid, Fluxapyroxad and Bixafen up to 97% yield. It is also shown that the Suzuki-Miyaura reaction can be easily scaled up to 50 g using a simple product separation and purification using environmentally benign solvents in the work-up. To show the usability of this method, it was addnl. applied in the three-step synthesis of the desired active ingredients.

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate

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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 Discovery of N-Aroyl Diketone/Triketone Derivatives as Novel 4-Hydroxyphenylpyruvate Dioxygenase Inhibiting-Based Herbicides, published in 2019-10-30, which mentions a compound: 49609-84-9, mainly applied to aroyl diketone triketone derivative preparation hydroxyphenylpyruvatedioxygenase inhibitor herbicide; 4-hydroxyphenylpyruvate dioxygenase; N-aroyl diketone/triketone; herbicidal activity; molecular docking; rationally designed, Quality Control of 2-Chloronicotinoyl chloride.

4-Hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27, HPPD) is one of the most promising targets for the discovery of new bleaching herbicides. To discover novel HPPD inhibitors with excellent herbicidal activity, a series of novel N-aroyl diketone/triketone derivatives were rationally designed by splicing active groups and bioisosterism. All the compounds were characterized by IR, 1H and 13C NMR, and high-resolution mass spectrometry. Bioassays revealed that most of these derivatives displayed preferable herbicidal activity against Echinochloa crus-galli at 0.045 mmol/m2 and Abutilon juncea at 0.090 mmol/m2. In particular, compound (I) was more potent compared with the commercialized compound mesotrione. Mol. docking indicated that the corresponding active mols. of target compounds and mesotrione shared similar interplay with surrounding residues, which led to a perfect interaction with the active site of Arabidopsis thaliana HPPD. These promising findings demonstrate that these compounds could be considered as potential herbicide candidates for further development of novel HPPD inhibitors.

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate

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In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Pd-catalyzed dearomative arylborylation of indoles, published in 2019, which mentions a compound: 49609-84-9, Name is 2-Chloronicotinoyl chloride, Molecular C6H3Cl2NO, Product Details of 49609-84-9.

A palladium-catalyzed dearomative arylborylation of indoles is reported, which provides straightforward access to structurally diverse indolines bearing vicinal tetrasubstituted and borylated trisubstituted stereocenters in moderate to good yields with excellent diastereoselectivities. By using a BINOL-based chiral phosphoramidite ligand and an sp2-sp3 mixed-boron reagent, an enantioselective dearomative arylborylation was achieved and chiral boron-containing products were accessed in up to 94% ee. Synthetic transformations of the resulting organoborons were conducted to afford a number of unique indoline derivatives

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate

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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: 2-Chloronicotinoyl chloride, is researched, Molecular C6H3Cl2NO, CAS is 49609-84-9, about Synthesis and evaluation of nevirapine analogs to study the metabolic activation of nevirapine.Related Products of 49609-84-9.

Nevirapine (NVP) is widely used as a non-nucleoside reverse transcriptase inhibitor of HIV-1, however, it is associated with severe skin and liver injury. The mechanisms of these adverse reactions are not yet clear, but the metabolic activation of NVP is thought to be related to the injury process. Until now, several metabolic activation pathways of NVP have been reported. In this study, in order to identify the reactive metabolite of NVP mainly responsible for CYP inhibition and liver injury, we synthesized five NVP analogs designed to avoid the proposed bioactivation pathway and evaluated their metabolic stabilities, CYP3A4 time-dependent inhibitory activities, and cytotoxicity. As a result, only a pyrimidine analog of NVP, which could avoid the formation of a reactive epoxide intermediate, did not inhibit CYP3A4. Outside of this compound, the other synthesized compounds, which could avoid the generation of a reactive quinone-methide intermediate, inhibited CYP3A4 equal to or stronger than NVP. The pyrimidine analog of NVP did not induce cytotoxicity in HepG2 and transchromosomic HepG2 cells, expressing major four CYP enzymes and CYP oxidoreductase. These results indicated that the epoxide intermediate of NVP might play an important role in NVP-induced liver injury.

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate

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The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 2-Chloronicotinoyl chloride(SMILESS: O=C(Cl)C1=CC=CN=C1Cl,cas:49609-84-9) is researched.Recommanded Product: 3066-84-0. The article 《Synthesis, crystal structure, fungicidal activity, molecular docking, and density functional theory study of 2-chloro-N-(p-tolylcarbamoyl)nicotinamide》 in relation to this compound, is published in Indian Journal of Heterocyclic Chemistry. Let’s take a look at the latest research on this compound (cas:49609-84-9).

A new nicotine acylurea, 2-chloro-N-(p-tolylcarbamoyl)nicotinamide I was synthesized and its structure was confirmed by proton NMR, high resolution mass spectrometry analyses, and X-ray diffraction. The preliminary activity results demonstrated that the compound I exhibited moderate inhibitory activity against Sclerotinia sclerotiorum and Physalospora piricola. Further, docking results indicated that the key active group is amide group and pyridine moiety. The d. functional theory calculation results showed that direct of electron transfer is from benzene ring to pyridine ring. The energy gap between the HOMO and LUMO was calculated

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate

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Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 49609-84-9, is researched, SMILESS is O=C(Cl)C1=CC=CN=C1Cl, Molecular C6H3Cl2NOJournal, Article, Research Support, Non-U.S. Gov’t, Nature Communications called Organophotocatalytic selective deuterodehalogenation of aryl or alkyl chlorides, Author is Li, Yanjun; Ye, Ziqi; Lin, Yu-Mei; Liu, Yan; Zhang, Yumeng; Gong, Lei, the main research direction is deuterated aryl heteroaryl compound green preparation; aryl chloride alkyl organophotocatalyst selective deuterodehalogenation.COA of Formula: C6H3Cl2NO.

A photocatalytic system consisting of an aryl-amine photocatalyst and a disulfide co-catalyst in the presence of sodium formate as an electron and hydrogen donor was developed. Accordingly, many aryl chlorides, alkyl chlorides, and other halides were converted to deuterated products at room temperature in air (>90 examples, up to 99% D-incorporation). The mechanistic studies revealed that the aryl amine served as reducing photoredox catalyst to initiate cleavage of the C-Cl bond, at the same time as energy transfer catalyst to induce homolysis of the disulfide for consequent deuterium transfer process. This economic and environmentally-friendly method could be used for site-selective D-labeling of a number of bioactive mols. and direct H/D exchange of some drug mols.

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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate