Day: April 19, 2022

Park, Hojoon; Yu, Jin-Quan published the article 《Palladium-Catalyzed [3 + 2] Cycloaddition via Twofold 1,3-C(sp3)-H Activation》. Keywords: palladium catalyzed cycloaddition carbon hydrogen bond activation; amide lactam cycloaddition maleimide.They researched the compound: 2-(tert-Butyl)isothiazol-3(2H)-one 1,1-dioxide( cas:119639-24-6 ).Name: 2-(tert-Butyl)isothiazol-3(2H)-one 1,1-dioxide. 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:119639-24-6) here.

Cycloaddition reactions provide an expeditious route to construct ring systems in a highly convergent and stereoselective manner. For a typical cycloaddition reaction to occur, however, the installation of multiple reactive functional groups (π-bonds, leaving group, etc.) are required within the substrates, compromising the overall efficiency or scope of the cycloaddition reaction. Here, we report a palladium-catalyzed [3 + 2] reaction that utilizes C(sp3)-H activation to generate the three-carbon unit for formal cycloaddition with maleimides. We implemented a strategy where the initial C(sp3)-H activation/olefin insertion would trigger a relayed, second remote C(sp3)-H activation to complete a formal [3 + 2] cycloaddition The diastereoselectivity profile of this reaction resembles that of a typical pericyclic cycloaddition reaction in that the relationships between multiple stereocenters are exquisitely controlled in a single reaction. The key to success was the use of weakly coordinating amides as the directing group, as undesired Heck or alkylation pathways were preferred with other types of directing groups. The use of the pyridine-3-sulfonic acid ligands is critical to enable C(sp3)-H activation directed by this weak coordination. The method is compatible with a wide range of amide substrates, including lactams, which lead to novel spiro-bicyclic products. The [3 + 2] product is also shown to undergo a reductive desymmetrization process to access chiral cyclopentane bearing multiple stereocenters with excellent enantioselectivity. Cycloaddition reactions provide an expeditious route to construct ring systems in a highly convergent and stereoselective manner. For a typical cycloaddition reaction to occur, however, the installation of multiple reactive functional groups (π-bonds, leaving group, etc.) is required within the substrates, compromising the overall efficiency or scope of the cycloaddition reaction. Here, we report a palladium-catalyzed [3 + 2] reaction that utilizes twofold C(sp3)-H activation to generate the three-carbon unit for formal cycloaddition The initial β-C(sp3)-H activation of aliphatic amide, followed by maleimide insertion, triggers a relayed, second C(sp3)-H activation to complete a formal [3 + 2] cycloaddition The key to success was the use of weakly coordinating amide as the directing group, as previous studies have shown that Heck or alkylation pathways are preferred when stronger-coordinating directing groups are used with maleimide coupling partners [e.g., N,N-dimethylpivalamide + N-(4-nitrophenyl)maleimide → I (87%, dr 6:1)]. To promote the amide-directed C(sp3)-H activation step, the use of pyridine-3-sulfonic acid ligands is crucial. This method is compatible with a wide range of amide substrates, including lactams, which lead to spiro-bicyclic products. The [3 + 2] product is also shown to undergo a reductive desymmetrization process to access chiral cyclopentane bearing multiple stereocenters with excellent enantioselectivity.

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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Abou-Gharbia, Magid; Moyer, John A.; Patel, Usha; Webb, Michael; Schiehser, Guy; Andree, Terrance; Haskins, J. Thomas researched the compound: 2-(tert-Butyl)isothiazol-3(2H)-one 1,1-dioxide( cas:119639-24-6 ).COA of Formula: C7H11NO3S.They published the article 《Synthesis and structure-activity relationship of substituted tetrahydro- and hexahydro-1,2-benzisothiazol-3-one 1,1-dioxides and thiadiazinones: potential anxiolytic agents》 about this compound( cas:119639-24-6 ) in Journal of Medicinal Chemistry. Keywords: piperazinylbutylbenzisothiazolone preparation anxiolytic structure activity; piperazinylbutylthiadiazinone dioxide preparation anxiolytic; benzisothiazolone piperazinylbutyl dioxide preparation anxiolytic; thiadiazinone piperazinylbutyl dioxide preparation anxiolytic. We’ll tell you more about this compound (cas:119639-24-6).

Several novel substituted tetrahydro- and hexahydro-1,2-benzisothiazole-3-one 1,1-dioxides, e.g., I [X = CH:CH, R = 2-pyrimidinyl (II); X = CH2, R = 3-C6H4CF3 (III)], IV (R = 2-pyrazinyl), and thiadiazinones V (R = 2-pyrimidinyl, 6-chloro-2-pyrazinyl) were prepared and examined in a series of in vitro and in vivo tests to determine their pharmacol. profile. Most compounds were orally active in blocking the conditioned avoidance response (CAR) but did not antagonize apomorphine-induced stereotyped behavior. Several compounds demonstrated moderate to high affinity for the 5-HT1A receptor binding site, with II and III containing 2-pyrimidinylpiperazinyl and [3-(trifluoromethyl)phenyl]piperazinyl moieties and IV containing the 2-pyrazinylpiperazinyl moiety displaying the highest affinity (K2 values of 10, 4, and 9 nM, resp. II, buspirone, and ipsapirone showed similarities in their neurochem. and behavioral profiles. They were similar in potency in blocking CAR with AB50 values of 39, 32, and 42 mg/kg, resp. They also demonstrated high affinity and selectivity for the 5-HT1A receptor site (Ki = 10 nM) and exhibited partial agonist/antagonist activity in the serotonin syndrome test. In addition, II inhibited apomorphine-induced climbing behavior much more potently (ED50 of 3.4 mg/kg) than stereotyped behavior (ED50 of 32.2 mg/kg) and will be evaluated further. Structure-activity relationships within this series of compounds are discussed.

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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

Safety of Aluminum(III) sulfate xhydrate. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: Aluminum(III) sulfate xhydrate, is researched, Molecular Al2H8O13S3, CAS is 17927-65-0, about Preparation and characterization of the nonahydrate and pentahydrate of aluminum sulfate. Author is Gancy, Alan B..

Crystalline Al2(SO4)3.9H2O was prepared by thermal dehydration of a higher hydrate at a constant total water vapor pressure of one atm. X-ray diffraction anal. shows the compound to be identical to its only previous preparation by crystallization from solution The Al2(SO4)3.5H2O was also prepared using the dehydration technique. Its x-ray diffraction pattern was determined for the first time. Doubt is cast upon the existence of the hexahydrate. The rate of vapor rehydration for both Al2(SO4)3.9H2O and Al2(SO4)3.5H2O was measured. Al2(SO4)9.9H2O is metastable under the conditions employed.

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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

Application In Synthesis of 2-(tert-Butyl)isothiazol-3(2H)-one 1,1-dioxide. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 2-(tert-Butyl)isothiazol-3(2H)-one 1,1-dioxide, is researched, Molecular C7H11NO3S, CAS is 119639-24-6, about Isothiazolidinone heterocycles as inhibitors of protein tyrosine phosphatases: Synthesis and structure-activity relationships of a peptide scaffold. Author is Yue, Eddy W.; Wayland, Brian; Douty, Brent; Crawley, Matthew L.; McLaughlin, Erin; Takvorian, Amy; Wasserman, Zelda; Bower, Michael J.; Wei, Min; Li, Yanlong; Ala, Paul J.; Gonneville, Lucie; Wynn, Richard; Burn, Timothy C.; Liu, Phillip C. C.; Combs, Andrew P..

Oxo- and trioxo-substituted isothiazolidinylphenylalanines are prepared as tyrosine mimetics by Suzuki coupling reactions of chloroisothiazolidinones and chlorodioxoisothiazolidinones with N-Boc-4-borono-L-phenylalanine derivatives; the isothiazolidinylphenylalanines (with or without subsequent hydrogenation) are incorporated into dipeptides prepared as human protein tyrosine phosphatase 1B (PTP1B) inhibitors such as I. Of the compounds tested, I is the most potent inhibitor of PTP1B with an IC50 value of 40 nM; the corresponding mixture of isothiazolidinone diastereomers inhibits PTP1B with an IC50 value of 80 nM, and the separated (R)-isothiazolidinone diastereomer inhibits PTB1B with an IC50 value of 15.5 μM; the related dipeptides prepared inhibit PTP1B less potently than either I or the mixture of isothiazolidine diastereomers containing I. Crystal structures of a dioxothiazolidinone-substituted dipeptide and a dioxoisothiazolinone-substituted dipeptide bound to PTP1B are determined by X-ray crystallog.; the low energy conformation found by ab initio calculations for the saturated heterocycle more closely approaches the conformation obtained upon binding to PTP1B than that of the unsaturated heterocycle.

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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: Aluminum(III) sulfate xhydrate, is researched, Molecular Al2H8O13S3, CAS is 17927-65-0, about Preparation and characterization of the nonahydrate and pentahydrate of aluminum sulfate, the main research direction is aluminum sulfate monohydrate pentahydrate; dehydration aluminum sulfate hydrate; hydration aluminum sulfate hydrate; x ray diffraction aluminum sulfate.Electric Literature of Al2H8O13S3.

Crystalline Al2(SO4)3.9H2O was prepared by thermal dehydration of a higher hydrate at a constant total water vapor pressure of one atm. X-ray diffraction anal. shows the compound to be identical to its only previous preparation by crystallization from solution The Al2(SO4)3.5H2O was also prepared using the dehydration technique. Its x-ray diffraction pattern was determined for the first time. Doubt is cast upon the existence of the hexahydrate. The rate of vapor rehydration for both Al2(SO4)3.9H2O and Al2(SO4)3.5H2O was measured. Al2(SO4)9.9H2O is metastable under the conditions employed.

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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

Product Details of 119639-24-6. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 2-(tert-Butyl)isothiazol-3(2H)-one 1,1-dioxide, is researched, Molecular C7H11NO3S, CAS is 119639-24-6, about Palladium-Catalyzed [3 + 2] Cycloaddition via Twofold 1,3-C(sp3)-H Activation. Author is Park, Hojoon; Yu, Jin-Quan.

Cycloaddition reactions provide an expeditious route to construct ring systems in a highly convergent and stereoselective manner. For a typical cycloaddition reaction to occur, however, the installation of multiple reactive functional groups (π-bonds, leaving group, etc.) are required within the substrates, compromising the overall efficiency or scope of the cycloaddition reaction. Here, we report a palladium-catalyzed [3 + 2] reaction that utilizes C(sp3)-H activation to generate the three-carbon unit for formal cycloaddition with maleimides. We implemented a strategy where the initial C(sp3)-H activation/olefin insertion would trigger a relayed, second remote C(sp3)-H activation to complete a formal [3 + 2] cycloaddition The diastereoselectivity profile of this reaction resembles that of a typical pericyclic cycloaddition reaction in that the relationships between multiple stereocenters are exquisitely controlled in a single reaction. The key to success was the use of weakly coordinating amides as the directing group, as undesired Heck or alkylation pathways were preferred with other types of directing groups. The use of the pyridine-3-sulfonic acid ligands is critical to enable C(sp3)-H activation directed by this weak coordination. The method is compatible with a wide range of amide substrates, including lactams, which lead to novel spiro-bicyclic products. The [3 + 2] product is also shown to undergo a reductive desymmetrization process to access chiral cyclopentane bearing multiple stereocenters with excellent enantioselectivity. Cycloaddition reactions provide an expeditious route to construct ring systems in a highly convergent and stereoselective manner. For a typical cycloaddition reaction to occur, however, the installation of multiple reactive functional groups (π-bonds, leaving group, etc.) is required within the substrates, compromising the overall efficiency or scope of the cycloaddition reaction. Here, we report a palladium-catalyzed [3 + 2] reaction that utilizes twofold C(sp3)-H activation to generate the three-carbon unit for formal cycloaddition The initial β-C(sp3)-H activation of aliphatic amide, followed by maleimide insertion, triggers a relayed, second C(sp3)-H activation to complete a formal [3 + 2] cycloaddition The key to success was the use of weakly coordinating amide as the directing group, as previous studies have shown that Heck or alkylation pathways are preferred when stronger-coordinating directing groups are used with maleimide coupling partners [e.g., N,N-dimethylpivalamide + N-(4-nitrophenyl)maleimide → I (87%, dr 6:1)]. To promote the amide-directed C(sp3)-H activation step, the use of pyridine-3-sulfonic acid ligands is crucial. This method is compatible with a wide range of amide substrates, including lactams, which lead to spiro-bicyclic products. The [3 + 2] product is also shown to undergo a reductive desymmetrization process to access chiral cyclopentane bearing multiple stereocenters with excellent enantioselectivity.

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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: Aluminum(III) sulfate xhydrate(SMILESS: O=S(O)(O)=O.O=S(O)(O)=O.O=S(O)(O)=O.[H]O[H].[Al].[Al],cas:17927-65-0) is researched.Application of 17927-65-0. The article 《Infrared spectroscopic study of phase transformations and the kinetics of the thermal decomposition of aluminum salts》 in relation to this compound, is published in Izvestiya Nauchno-Issledovatel’skogo Instituta Nefte- i Uglekhimicheskogo Sinteza pri Irkutskom Universitete. Let’s take a look at the latest research on this compound (cas:17927-65-0).

The ir spectra were obtained by heating the samples thus showing the penetration of H2O into the structure of the decomposition products of the salts. AlCl3 and Al(NO3)3 are dehydrated up to 100° with formation of basic salts. The NO3 group is present up to 700°. Al2(SO4)3 has 2 forms of H2O of hydration up to 360°. The apparent energy of activation of AlCl3 dehydration is 270 kcal/mole. The presence of the ions SO42-, Cl-, NO3-, OH- affects the thermal decomposition of the salts.

Although many compounds look similar to this compound(17927-65-0)Reference of Aluminum(III) sulfate xhydrate, numerous studies have shown that this compound(SMILES:O=S(O)(O)=O.O=S(O)(O)=O.O=S(O)(O)=O.[H]O[H].[Al].[Al]), has unique advantages. If you want to know more about similar compounds, you can read my other articles.

Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

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: 17927-65-0, is researched, SMILESS is O=S(O)(O)=O.O=S(O)(O)=O.O=S(O)(O)=O.[H]O[H].[Al].[Al], Molecular Al2H8O13S3Conference, Khim. Tekhnol. Vyazhushchikh Veshchestv called Dielectric properties of calcium, zinc, magnesium, copper, aluminum, iron, manganese, nickel, and cobalt sulfates, Author is Sychev, M. M.; Shiballo, V. G.; Katushkin, V. P.; Ustinov, A. E., the main research direction is dielec constant sulfate hydrate cement.Application of 17927-65-0.

The dielec. constant (κ) of various sulfate hydrates of Ca2+, Zn2+, Mg2+, Cu2+, Al3+, Fe2+, Mn2+, Ni2+, and Co2+ was studied in relation to the n (number of mols. of bound water); the κ increased with an increase in n. A rectilinear equation κ = α + n × tg β is derived, where α = κ of anhydrous salt and tg β = tangent of the angle of curve κ-n. The compressive strength of cement stones, containing these crystallohydrates, decreased with an increase in tg β of the salt.

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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

Application In Synthesis of (1S,3R)-1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: (1S,3R)-1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid, is researched, Molecular C10H16O4, CAS is 560-09-8, about Liquid-phase epitaxial growth of a homochiral MOF thin film on poly(L-DOPA) functionalized substrate for improved enantiomer separation. Author is Gu, Zhi-Gang; Fu, Wen-Qiang; Wu, Xin; Zhang, Jian.

A homochiral MOF film grown on a functionalized substrate in a capillary column with high orientation and homogeneity was successfully prepared by using a layer-by-layer liquid phase epitaxial method; by introducing self-polymerized 3,4-dihydroxy-L-phenylalanine (poly(L-DOPA)) as a chiral substrate, the obtained enantiopure substrate mounted homochiral MOF thin film showed improved enantiomer separation

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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Erkin, A. V.; Gurzhiy, V. V.; Krutikov, V. I.; Neporozhneva, O. V. researched the compound: 2-Amino-6-methylpyrimidine-4-thiol( cas:6307-44-4 ).Formula: C5H7N3S.They published the article 《Quantum Chemistry, NMR Spectroscopy, and Single-Crystal Diffractometry Methods in the Analysis of Protonation Pathways of 2-Amino-4-benzylsulfanyl-6-methylpyrimidines》 about this compound( cas:6307-44-4 ) in Russian Journal of General Chemistry. Keywords: aminomethyl pyrimidinethione benzyl chloride protonation mechanism NMR chem shift. We’ll tell you more about this compound (cas:6307-44-4).

Protonation pathways of 2-amino-4-benzylsulfanyl-6-methylpyrimidines have been investigated by means of semiempirical PM3 quantum-chem. simulation, 13C NMR spectroscopy, and single-crystal diffractometry methods. In the gas phase and in the bipolar aprotic solvent, the protonation involves the N1 atom. The protonation in the crystalline state is characterized by the formation of a branched system of H-bonds, involving the protons of the amino group besides the mentioned nitrogen atom.

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Reference:
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com