Heterocyclic Building Blocks-Benzisoxazole

An article To Bind or Not to Bind: Mechanistic Insights into C-CO2 Bond Formation with Late Transition Metals WOS:000529146900023 published article about MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; RHODIUM-CATALYZED HYDROCARBOXYLATION; AB-INITIO PSEUDOPOTENTIALS; CARBON-DIOXIDE; BASIS-SETS; CO2 INSERTION; DIRECT CARBOXYLATION; ALKYNES; BORACARBOXYLATION in [Garcia-Lopez, Diego; Pavlovic, Ljiljana; Hopmann, Kathrin H.] UiT Arctic Univ Norway, Hylleraas Ctr Quantum Mol Sci, Dept Chem, N-9037 Tromso, Norway in 2020, Cited 72. The Name is 2-Phenylbutanoic acid. Through research, I have a further understanding and discovery of 90-27-7. Application In Synthesis of 2-Phenylbutanoic acid

In transition metal-mediated carboxylation reactions, CO2 inserts into a metal-nucleophile bond. At the carboxylation transition state (TS), CO2 may interact with the metal (inner-sphere path) or may insert without being activated by the metal (outersphere path). Currently, there is no consensus as to which path prevails. In order to establish general predictions for the insertion of CO2 into metal-carbon bonds, we computationally analyze a series of experimentally reported Cu, Rh, and Pd complexes. Our focus is on carboxylation of aromatic substrates, including C(sp)(3 )benzyl and C-sp(2) aryl and alkenyl nucleophiles. We observe clear trends, where the nature of the nucleophile determines the preferred path: benzylic C-sp(3), nucleophiles favor outer-sphere and C-sp, systems favor inner-sphere CO2 insertion into the metal-carbon bond. An exception are Cu-benzyl bonds, where inner- and outer-sphere CO2 insertions are found to be competitive, highlighting the need to include both paths in mechanistic studies and in the rationalization of experimental results. For insertion into Pd-C-sp2 bonds, we find that the metal-CO2 interactions at the TS are weak and may be beyond 3 angstrom for sterically congested ligands. Nonetheless, on the basis of a comparison to other TSs, we argue that the CO2 insertion into Pd-C(sp2 )bonds should be classified as inner-sphere.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

An article Photoinduced Copper-Catalyzed Asymmetric Decarboxylative Alkynylation with Terminal Alkynes WOS:000561037300001 published article about ALIPHATIC CARBOXYLIC-ACIDS; CROSS-COUPLING REACTIONS; REDOX-ACTIVE ESTERS; REGIOSELECTIVE SYNTHESIS; PHOTOREDOX; LIGHT; ARYLATION; STRATEGY; HALIDES in [Xia, Hai-Dong; Dong, Xiao-Yang; Fang, Jia-Heng; Du, Xuan-Yi; Wang, Li-Lei; Liu, Xin-Yuan] Southern Univ Sci & Technol, Shenzhen Grubbs Inst, Shenzhen 518055, Peoples R China; [Xia, Hai-Dong; Dong, Xiao-Yang; Fang, Jia-Heng; Du, Xuan-Yi; Wang, Li-Lei; Liu, Xin-Yuan] Southern Univ Sci & Technol, Dept Chem, Guangdong Prov Key Lab Catalysis, Shenzhen 518055, Peoples R China; [Li, Zhong-Liang; Gu, Qiang-Shuai] Southern Univ Sci & Technol, Acad Adv Interdisciplinary Studies, Shenzhen 518055, Peoples R China; [Li, Zhong-Liang; Gu, Qiang-Shuai] Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Peoples R China in 2020, Cited 88. Category: Benzisoxazole. The Name is 2-Phenylbutanoic acid. Through research, I have a further understanding and discovery of 90-27-7

We describe a photoinduced copper-catalyzed asymmetric radical decarboxylative alkynylation of bench-stable N-hydroxyphthalimide(NHP)-type esters of racemic alkyl carboxylic acids with terminal alkynes, which provides a flexible platform for the construction of chiral C(sp(3))-C(sp) bonds. Critical to the success of this process are not only the use of the copper catalyst as a dual photo- and cross-coupling catalyst but also tuning of the NHP-type esters to inhibit the facile homodimerization of the alkyl radical and terminal alkyne, respectively. Owing to the use of stable and easily available NHP-type esters, the reaction features a broader substrate scope compared with reactions using the alkyl halide counterparts, covering (hetero)benzyl-, allyl-, and aminocarbonyl-substituted carboxylic acid derivatives, and (hetero)aryl and alkyl as well as silyl alkynes, thus providing a vital complementary approach to the previously reported method.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Name: 2-Phenylbutanoic acid. In 2020 NAT COMMUN published article about REDOX-ACTIVE ESTERS; DESIGN; STRATEGY; ACIDS in [Ye, Zenghui; Chen, Na; Zhang, Hong; Zhu, Kai; Ding, Mingruo; Liu, Min; Li, Yong; Zhang, Fengzhi] Zhejiang Univ Technol, Coll Pharmaceut Sci, Hangzhou 310014, Peoples R China; [Ye, Zenghui; Zhu, Kai; Zhang, Fengzhi] Zhejiang Univ Technol, Collaborat Innovat Ctr Yangtze River Delta Reg Gr, Hangzhou 310014, Peoples R China in 2020, Cited 48. The Name is 2-Phenylbutanoic acid. Through research, I have a further understanding and discovery of 90-27-7.

Triazolopyridinone derivatives are of high value in both medicinal and material chemistry. However, the chiral or hindered triazolopyridinone derivatives remain an underexplored area of chemical space because they are difficult to prepare via conventional methods. Here we report an electrochemical rearrangement for the efficient synthesis of otherwise inaccessible triazolopyridinones with diverse alkyl carboxylic acids as starting materials. This enables the efficient preparation of more than 60 functionalized triazolopyridinones under mild conditions in a sustainable manner. This method is evaluated for the late stage modification of bioactive natural products, amino acids and pharmaceuticals, and it is further applied to the decagram scale preparation of enantiopure triazolopyridinones. The control experiments support a mechanism involving an oxidative cyclization and 1,2-carbon migration. This facile and scalable rearrangement demonstrates the power of electrochemical synthesis to access otherwise-inaccessible triazolopyridinones and may find wide application in organic, material and medicinal chemistry. Chiral and hindered triazolopyridinone derivatives are an underexplored area of chemical space mainly due to their challenging synthesis via classical methods. Here, the authors report an electrochemical rearrangement for the synthesis of triazolopyridinones using diverse, available alkyl carboxylic acids as starting materials.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Safety of 2-Phenylbutanoic acid. In 2019 ACS CATAL published article about REDOX-ACTIVE ESTERS; PHOTOCHEMICAL GENERATION; O-ACYLOXIMES; PHOTOREDOX; CATALYSIS; N-(ACYLOXY)PHTHALIMIDES; SECONDARY; AMINATION; MECHANISM; OXIMES in [Soni, Vineet Kumar; Kang, Jihee; Hwang, Ho Seong; Cho, Eun Jin] Chung Ang Univ, Dept Chem, 84 Heukseok Ro, Seoul 06974, South Korea; [Lee, Sumin; Moon, Yu Kyung; You, Youngmin] Ewha Womans Univ, Div Chem Engn & Mat Sci, Seoul 03760, South Korea in 2019, Cited 82. The Name is 2-Phenylbutanoic acid. Through research, I have a further understanding and discovery of 90-27-7.

Reductive N-O bond cleavage has been widely explored for providing either N or O radical species for various coupling processes. Despite significant advances, this photoredox pathway is less appealing due to poor atom economy owing to the loss of one fragment during the transformation. In this regard, the homolytic N-O bond cleavage by an energy-transfer pathway to provide two key radicals would be highly desirable for overcoming the limitations of the use of one fragment. We report an exclusive energy-transfer approach for the development of a challenging radical-radical C(sp(3))-N cross-coupling process by reactivity-tuning of the catalytic system. The homolytic N-O bond cleavage of oxime esters in the presence of an Ir complex produces acyloxy and iminyl radicals, which undergo decarboxylative cross-coupling to yield valuable imines (typically 0.25 mol % cat. and 1 h reaction time). Extensive photophysical and electrochemical measurements, as well as density functional theory studies, were carried out to probe the mechanism and the operation of a Dexter-type energy-transfer pathway was revealed. The choice of solvent (EtOAc) and reaction concentration were critical for achieving the selectivity and reactivity in this cross-coupling process. The synthetic utility of this method was explored by studying highly functionalized oxime esters, including derivatives of biologically active natural products and drug molecules. Furthermore, in situ transformations of the imine products into pharmaceutically important amines were also demonstrated, showcasing the utility of the imine products as valuable amine building blocks.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Authors Gao, LZ; Wang, GQ; Cao, J; Chen, H; Gu, YM; Liu, XT; Cheng, X; Ma, J; Li, SH in AMER CHEMICAL SOC published article about C-H FUNCTIONALIZATION; DIRECT ALKYLATION; RADICAL PRECURSORS; CARBOXYLIC-ACIDS; DIRECT ARYLATION; AMINO-ACIDS; HETEROARENES; BOND; ALCOHOLS; ALKENES in [Gao, Liuzhou; Wang, Guoqiang; Cao, Jia; Chen, Hui; Gu, Yuming; Liu, Xueting; Cheng, Xu; Ma, Jing; Li, Shuhua] Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Minist Educ,Key Lab Mesoscop Chem, Nanjing 210093, Jiangsu, Peoples R China; [Cheng, Xu] Nanjing Univ, Sch Chem & Chem Engn, Inst Chem & Biomed Sci, Nanjing 210093, Jiangsu, Peoples R China in 2019, Cited 123. Formula: C10H12O2. The Name is 2-Phenylbutanoic acid. Through research, I have a further understanding and discovery of 90-27-7

A practical and efficient Lewis acid-catalyzed radical-radical coupling reaction of N-hydroxyphthalimide esters and 4-cyanopyridines with inexpensive bis(pinacolato)-diboron as reductant has been developed. With ZnCl2 as the catalyst, a wide range of quaternary 4-substituted pyridines, including highly congested diarylmethyl and triarylmethyl substituents, could be selectively obtained in moderate to good yields with broad functional group tolerance. Combined theoretical calculations and experimental studies indicate that the Lewis acid could coordinate with the cyano group of the pyridine-boryl radical to lower the activation barrier of the C-C coupling pathway, leading to the formation of 4-substituted pyridines. Moreover, it could also facilitate the decyanation/aromatization of the radical-radical coupling intermediate.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

An article Copper-Catalyzed Electrophilic Ortho C(sp(2))-H Amination of Aryl Amines: Dramatic Reactivity of Bicyclic System WOS:000473116000054 published article about C-H AMINATION; CROSS-COUPLING REACTIONS; BOND FORMATION; HALIDES; DISCOVERY; ARENES; LIGAND; OXIDES; WATER in [Begam, Hasina Mamataj; Choudhury, Rajarshee; Behera, Ashok; Jana, Ranjan] CSIR, Indian Inst Chem Biol, Organ & Med Chem Div, 4 Raja SC Mullick Rd, Kolkata 700032, W Bengal, India; [Choudhury, Rajarshee] NIPER, Kolkata 700054, W Bengal, India in 2019, Cited 55. The Name is 2-Phenylbutanoic acid. Through research, I have a further understanding and discovery of 90-27-7. Recommanded Product: 2-Phenylbutanoic acid

A practical copper-catalyzed, 2-picolinamide-directed ortho C-H amination of anilines with benzoyl protected hydroxylamines has been disclosed that proceeds smoothly without any external stoichiometric oxidant or additives. Remarkably, besides anilines, bicyclic naphthyl or heterocyclic amines furnished amination products with five and six-membered cyclic and acyclic amines at the ortho position selectively. This electrophilic C-H amination also proceeds smoothly in water under slightly modified reaction conditions.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Recommanded Product: 90-27-7. In 2021 CHEM-EUR J published article about B(C6F5)(3)-CATALYZED HYDROSILYLATION; CARBONYL; MECHANISM; SILANES in [Roy, Avijit; Oestreich, Martin] Tech Univ Berlin, Inst Chem, Str 17 Juni 115, D-10623 Berlin, Germany in 2021, Cited 29. The Name is 2-Phenylbutanoic acid. Through research, I have a further understanding and discovery of 90-27-7.

Little-explored hydrosilylation of ketenes promoted by main-group catalysts is reported. The boron Lewis acid tris(pentafluorophenyl)borane accelerates the slow uncatalyzed reaction of ketenes and hydrosilanes, thereby providing a convenient access to the new class of beta,beta-di- and beta-monoaryl-substituted aldehyde-derived silyl enol ethers. Yields are moderate to high, and Z configuration is preferred. The corresponding silyl bis-enol ethers are also available when using dihydrosilanes. The related trityl-cation-initiated hydrosilylation involving self-regeneration of silylium ions is far less effective.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Authors Sabater, S; Menche, M; Ghosh, T; Krieg, S; Ruck, KSL; Paciello, R; Schafer, A; Comba, P; Hashmi, ASK; Schaub, T in AMER CHEMICAL SOC published article about AUXILIARY BASIS-SETS; BIMETALLIC OXIDATIVE ADDITION; ATOM-TRANSFER CARBONYLATION; ZETA-VALENCE QUALITY; ARYL HALIDES; ELECTRONIC-STRUCTURE; COMPLEX CATALYST; ALLYL HALIDES; ALKYL IODIDES; LOW-PRESSURE in [Sabater, Sara; Menche, Maximilian; Ghosh, Tamal; Hashmi, A. Stephen K.; Schaub, Thomas] Catalysis Res Lab CaRLa, D-69120 Heidelberg, Germany; [Rueck, Katharina S. L.; Paciello, Rocco; Schaub, Thomas] BASF SE, Organ Synth, D-67056 Ludwigshafen, Germany; [Menche, Maximilian; Schaefer, Ansgar] BASF SE, Quantum Chem, D-67056 Ludwigshafen, Germany; [Krieg, Saskia; Comba, Peter] Heidelberg Univ, Anorgan Chem Inst, D-69120 Heidelberg, Germany; [Hashmi, A. Stephen K.] Heidelberg Univ, Organ Chem Inst, D-69120 Heidelberg, Germany in 2020, Cited 75. Application In Synthesis of 2-Phenylbutanoic acid. The Name is 2-Phenylbutanoic acid. Through research, I have a further understanding and discovery of 90-27-7

The carbonylation of alcohols represents a straightforward and atom-efficient methodology for the preparation of carboxylic acids. It is desirable to perform these reactions under precious metal-free and low-pressure conditions, with regioselectivity control. In this work, we present a detailed mechanistic study of a catalytic system based on NiI2, which can carbonylate benzylic alcohols in a highly regioselective manner to the corresponding branched carboxylic acids, core motifs for nonsteroidal drugs. The combination of catalytic amounts of nickel and iodide is crucial for efficient catalytic and regioselective conversion. Quantum-chemical computations were used to evaluate the underlying mechanistic processes. They revealed that a combination of two mechanisms is responsible for the observed reactivity and that the oxidative addition of alkyl halides to the Ni(0) species follows a radical oxidation pathway via two one-electron steps.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

I found the field of Chemistry very interesting. Saw the article Diverse meta-C-H Functionalization of Amides published in 2020. Application In Synthesis of 2-Phenylbutanoic acid, Reprint Addresses Kapdi, AR; Maiti, D (corresponding author), Inst Chem Technol, Dept Chem, Mumbai 400019, Maharashtra, India.. The CAS is 90-27-7. Through research, I have a further understanding and discovery of 2-Phenylbutanoic acid

Overriding the preference for favorable proximal metalation by ortho-directing amide group, a pyrimidine-based directing group (DG) has been demonstrated for diverse remote meta-C-H functionalizations of arenes including allylation, cyanation, alkylation, alkynylation, and deuteration. The scope of palladium-catalyzed meta-C-H functionalizations has been presented with various pharmaceutically relevant phenylacetic acid, hydrocinnamic acid, and naphthylacetic acid derivatives.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics

Wei, D; Buhaibeh, R; Canac, Y; Sortais, JB in [Wei, Duo] Univ Rennes, CNRS, ISCR UMR 6226, F-35000 Rennes, France; [Wei, Duo; Buhaibeh, Ruqaya; Canac, Yves; Sortais, Jean-Baptiste] Univ Toulouse, UPS, CNRS, LCC, Toulouse, France; [Sortais, Jean-Baptiste] Inst Univ France, 1 Rue Descartes, F-75231 Paris 05, France published Rhenium-Catalyzed Reduction of Carboxylic Acids with Hydrosilanes in 2019, Cited 59. SDS of cas: 90-27-7. The Name is 2-Phenylbutanoic acid. Through research, I have a further understanding and discovery of 90-27-7.

Re-2(CO)(10) efficiently catalyzes the direct reduction of various carboxylic acids under mild conditions (rt, irradiation 350 or 395 nm). While aliphatic carboxylic acids were readily converted to the corresponding disilylacetals with low catalyst loading (0.5 mol %) in the presence of Et3SiH (2.2 equiv), aromatic analogues required more drastic conditions (Re-2(CO)(10) 5 mol %, Ph2MeSiH 4.0 equiv) to afford the corresponding aldehydes after acid treatment.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics