Month: November 2022

Yun, Jisu published the artcilePalladium-Catalyzed ¦Á-Arylation of Cyclic ¦Â-Dicarbonyl Compounds for the Synthesis of Ca_V1.3 Inhibitors, Application of N1,N2-Dibenzylethane-1,2-diamine, the publication is ACS Omega (2022), 7(16), 14252-14263, database is CAplus and MEDLINE.

Cyclic ¦Á-aryl ¦Â-dicarbonyl derivatives are important scaffolds in medicinal chem. Palladium-catalyzed coupling reactions of haloarenes were conducted with diverse five- to seven-membered cyclic ¦Â-dicarbonyl derivatives including barbiturate, pyrazolidine-3,5-dione, and 1,4-diazepane-5,7-dione. The coupling reactions of various para- or meta-substituted aryl halides occurred efficiently when Pd(t-Bu₃P)₂, Xphos, and Cs₂CO₃ were used under 1,4-dioxane reflux conditions. Although the couplings of ortho-substituted aryl halides with pyrazolidine-3,5-dione and 1,4-diazepane-5,7-dione were moderate, the coupling with barbiturate was limited. Using the optimized reaction conditions, we synthesized several 5-aryl barbiturates as new scaffolds of Ca_V1.3 Ca²⁺ channel inhibitors. Among the synthesized mols., I was the most potent Ca_V1.3 inhibitor with an IC₅₀ of 1.42¦ÌM.

ACS Omega published new progress about 140-28-3. 140-28-3 belongs to catalysis-chemistry, auxiliary class Benzenes, name is N1,N2-Dibenzylethane-1,2-diamine, and the molecular formula is C4H5F3N2O3S, Application of N1,N2-Dibenzylethane-1,2-diamine.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Jensen, Arne published the artcileCarbamates. VIII. The carbamates of benzylamine, piperidine, and alanine, Application In Synthesis of 1949-41-3, the publication is Acta Chemica Scandinavica (1952), 1073-85, database is CAplus.

cf. C.A. 47, 5230e. The investigation deals with the equilibrium conditions and reaction mechanism of the formation and decomposition in aqueous medium of the carbamates formed by PhCH₂NH₂, piperidine, and PhNH₂. The exptl. conditions were the same as previously used (cf. C.A. 47, 5230c). All the experiments were done at 15¡ã and the velocity constants were calculated with Briggs logarithms, the unit of time being the min. The activity coefficient f for a univalent ion was calculated from the expression of Bjerrum: log f = 0.5³¡Ìc ion. The velocity constants of the reaction amine + CO₂ = carbamic acid and the equilibrium constant for the reaction carbamate + H₂O = HCO₃^– + amine were determined The velocity of the decomposition of the carbamate ion in basic medium was investigated and is explained for piperidine and PhCH₂NH₂ by assuming that the decomposition is a 2-stage reaction, i.e. carbamate = amine + CO₂; CO₂ = carbonate. In the case of PhNH₂ there was a relatively great difference between the exptl. and calculated velocity constants, not excluding that the decomposition also here was the same 2-stage reaction, because the experiments on which the calculations were based in this case may be subject to particularly great errors.

Acta Chemica Scandinavica published new progress about 1949-41-3. 1949-41-3 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene, name is 2-Methyl-4-phenylbutanoic acid, and the molecular formula is C11H14O2, Application In Synthesis of 1949-41-3.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Schmid, Kyle M. published the artcileA Self-Immolative Spacer That Enables Tunable Controlled Release of Phenols under Neutral Conditions, Product Details of C14H12O3, the publication is Journal of Organic Chemistry (2012), 77(9), 4363-4374, database is CAplus and MEDLINE.

A current challenge in the area of responsive materials is the design of reagents and polymers that provide controlled release of phenols in environments that are less polar than water. In these contexts, a mol. strategy that enables release of nearly any phenol with predictable and tunable rates and without complication from background hydrolysis would substantially increase the precision with which materials can be designed to respond to a particular signal. This Article addresses this problem at the fundamental level by describing the design, synthesis, and phys.-organic characterization of two small mol. self-immolative spacers that are capable of releasing phenols in organic and mixed organic-aqueous solutions The rate of release from these small mol. model systems is predictable and tunable, such that nearly any type of phenol, regardless of pK_a value, can be released in neutral solutions without complications from nonspecific background release due to hydrolysis. Furthermore, the release properties of the spacers can be predicted from bond length and conformation data (obtained from crystal structures). On the basis of these results, it should now be possible to incorporate these design elements into materials to enable precise response properties in environments that are not 100% aqueous

Journal of Organic Chemistry published new progress about 31719-76-3. 31719-76-3 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Ether, name is 4-(Phenoxymethyl)benzoic acid, and the molecular formula is C14H12O3, Product Details of C14H12O3.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Albarazanji, Kamal published the artcileIntestinal serine protease inhibition increases FGF21 and improves metabolism in obese mice, HPLC of Formula: 71079-09-9, the publication is American Journal of Physiology (2019), 316(5), G653-G667, database is CAplus and MEDLINE.

Trypsin is the major serine protease responsible for intestinal protein digestion. An inhibitor, camostat (CS), reduced weight gain, hyperglycemia, and dyslipidemia in obese rats; however, the mechanisms for these are largely unknown. We reasoned that CS creates an apparent dietary protein restriction, which is known to increase hepatic fibroblast growth factor 21 (FGF21). Therefore, metabolic responses to CS and a gut-restricted CS metabolite, FOY-251, were measured in mice. Food intake, body weight, blood glucose, branched-chain amino acids (LC/MS), hormone levels (ELISA), liver pathol. (histol.), and transcriptional changes (qRT-PCR) were measured in ob/ob, lean and diet-induced obese (DIO) C57BL/6 mice. In ob/ob mice, CS in chow (9-69 mg/kg) or FOY-251 (46 mg/kg) reduced food intake and body weight gain to a similar extent as pair-fed mice. CS decreased blood glucose, liver weight, and lipidosis and increased FGF21 gene transcription and plasma levels. In lean mice, CS increased liver FGF21 mRNA and plasma levels. Relative to pair feeding, FOY-251 also increased plasma FGF21 and induced liver FGF21 and integrated stress response (ISR) transcription. In DIO mice, FOY-251 (100 mg/kg po) did not alter peak glucose levels but reduced the AUC of the glucose excursion in response to an oral glucose challenge. FOY-251 increased plasma FGF21 levels. In addition to previously reported satiety-dependent (cholecystokinin-mediated) actions, intestinal trypsin inhibition engages non-satiety-related pathways in both leptin-deficient and DIO mice. This novel mechanism improves metabolism by a liver-integrated stress response and increased FGF21 expression levels in mice.

American Journal of Physiology published new progress about 71079-09-9. 71079-09-9 belongs to catalysis-chemistry, auxiliary class Salt,Carboxylic acid,Carbamidine,Amine,Benzene,Ester,Protease,Ser/Thr Protease, name is 2-(4-((4-Guanidinobenzoyl)oxy)phenyl)acetic acid methanesulfonic acid salt, and the molecular formula is C17H19N3O7S, HPLC of Formula: 71079-09-9.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Arockiaraj, Micheal published the artcileTwo-dimensional coronene fractal structures: topological entropy measures, energetics, NMR and ESR spectroscopic patterns and existence of isentropic structures, Quality Control of 191-07-1, the publication is Molecular Physics (2022), 120(11), e2079568/1-e2079568/15, database is CAplus.

Mol. fractals are geometric patterns that appear self-similar across all length scales and are constructed by repeating a single unit on a regular basis. The benzenoid compounds are found to have a natural pattern that helps to analyze and explore the potential attributes of these mol. fractals. Here, we focus on coronene-based fractals where coronene is a benzenoid mol. with a symmetry graphite-like structure and challenging synthesis methods. Topol. mol. descriptors are obtained in order to provide structure-activity relations for the physico-chem. properties. We obtain these descriptors for the mol. fractals that are constructed by repeating a fixed unit of coronene on different stages systematically. The structural characterization of the two-dimensional coronene fractals in various tessellations is presented through a wide range of degree-based topol. indexes. The entropy measures of these significant frameworks are also computed for estimating their potential attributes, and the comparison of their values among various degree-based indexes is performed, which shows the existence of isentropic structures. We have developed machine learning techniques for robust computations of the enthalpies, NMR and ESR spectroscopic patterns of coronene fractals.

Molecular Physics published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Quality Control of 191-07-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Ramesh, Balu published the artcileRu(II)- or Rh(III)-Catalyzed Annulation of Aromatic/Vinylic Acids with Alkylidenecyclopropanes via C-H Activation, Name: 2-Methylbenzoic acid, the publication is Journal of Organic Chemistry (2022), 87(9), 5668-5681, database is CAplus and MEDLINE.

An efficient and new route for the synthesis of (E)-4-benzylideneisochroman-1-ones I [R¹ = 6-Me, 7-Cl, 8-MeO, etc.; Ar = Ph, 4-ClC₆H₄, 3-BrC₆H₄, etc.] through tandem cascade annulation of benzoic acids with alkylidenecyclopropanes using Ru(II) as a catalyst was demonstrated. It was important to note that the reaction delivers selectively E-stereoselective 4-benzylideneisochroman-1-one derivatives in moderate to good yields, which had completely diverse selectivity as compared with previous methods. Further, the annulation was explored with less-reactive ¦Â C-H activation of vinylic acids with alkylidenecyclopropanes, leading to the highly useful ¦Á-pyrone derivatives II [R³ = Me, CF₃, Ph, Bn; Ar= Ph, 3-MeC₆H₄, 4-ClC₆H₄, 4-BrC₆H₄] in the presence of an Rh(III) catalyst.

Journal of Organic Chemistry published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Name: 2-Methylbenzoic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Naskar, Gouranga published the artcileLigand-Enabled [3+2] Annulation of Aromatic Acids with Maleimides by C(sp³)-H and C(sp²)-H Bond Activation, Application of 2-Methylbenzoic acid, the publication is Chemistry – A European Journal (2022), 28(39), e202200778, database is CAplus and MEDLINE.

Synthesis of tricyclic heterocyclic mols. I [R = 5-F, 5-Me, 5-CF₃, etc.; R¹ = Me, Et, Bn, etc.] with a free carboxylic group in a high atom- and step-economical manner via palladium-catalyzed [3+2] annulation of substituted benzoic acids with maleimides was described. The reaction proceeded via a dual C-H bond activation such as C(sp³)-H at the benzylic position and C(sp²)-H bond activation at the meta position of substituted aromatics An external ligand (MPAA) was crucial for the success of present protocol. Further, the decarboxylation and esterification of the free carboxylic acid group of observed products were carried out.

Chemistry – A European Journal published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Application of 2-Methylbenzoic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

McMullan, Richard published the artcileThe hydrates of the tetrabutyl and tetraisoamyl quaternary ammonium salts, Formula: C17H37NO3, the publication is United States Department of Commerce, Office of Technical Services, PB Report (1959), 12 pp., database is CAplus.

cf. CA 54, 7279i. The compounds (Bu₄N⁺)_nXⁿ-.nyH₂O were prepared, where X is F^–, Cl^–, Br^–, AcO^–, CrO₄^—, WO₄^—, C₂O₄^—, HCO₃^–, HPO₄^—, and y is ?32. They form an isomorphous crystal series which is tetragonal with a = 23.65 ¡À 0.15, c = 12.40 ¡À 0.15 A. A similar series of the type [iso-C₅H₁1)₄N⁺]_nXⁿ-.y’H₂O was prepared, where X is F^–, Cl^–, CrO₄^—,WO₄^—, and y’ is ?40. They also form an isomorphous group which is orthorhombic with a = 12.10 ¡À 0.10, b = 21.50 ¡À 0.15, c = 12.65 ¡À 0.15 A. The compounds prepared are believed to be of the clathrate type, similar in general character to the gas hydrates.

United States Department of Commerce, Office of Technical Services, PB Report published new progress about 17351-62-1. 17351-62-1 belongs to catalysis-chemistry, auxiliary class Salt,Amine, name is Tetrabutylammonium hydrogencarbonate, and the molecular formula is C17H37NO3, Formula: C17H37NO3.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Company, Anna published the artcileStructural and Kinetic Study of Reversible CO₂ Fixation by Dicopper Macrocyclic Complexes. From Intramolecular Binding to Self-Assembly of Molecular Boxes, SDS of cas: 17351-61-0, the publication is Inorganic Chemistry (2007), 46(22), 9098-9110, database is CAplus and MEDLINE.

A study of the reversible CO₂ fixation by macrocyclic dicopper complexes is described. The dicopper macrocyclic complexes [Cu₂(OH)₂(Me2p)](CF₃SO₃)₂, 1(CF₃SO₃)₂, and [Cu₂(¦Ì-OH)₂(Me2m)](CF₃SO₃)₂, 2(CF₃SO₃)₂, containing terminally bound and bridging hydroxide ligands, resp., and with macrocycle ligand I (Z = m-phenylene (Me₂m), p-phenylene (Me₂p)) promote reversible inter- and intramol. CO₂ fixation that gave the carbonate complexes [{Cu₂(Me2p)}₂(¦Ì-CO₃)₂](CF₃SO₃)₄, 4(CF₃SO₃)₄, and [Cu₂(¦Ì-CO₃)(Me2m)](CF₃SO₃)₂, 5(CF₃SO₃)₂. Under a N₂ atmosphere the complexes evolve CO₂ and revert to the starting hydroxo complexes 1(CF₃SO₃)₂ and 2(CF₃SO₃)₂, a reaction the rate of which linearly depends on [H₂O]. In the presence of H₂O, attempts to crystallize 5(CF₃SO₃)₂ afford [{Cu₂(Me2m)(H₂O)}₂(¦Ì-CO₃)₂](CF₃SO₃)₄, 6(CF₃SO₃)₄, which appears to rapidly convert to 5(CF₃SO₃)₂ in MeCN solution [Cu₂(OH)₂(H3m)]²⁺, 7, which contains a larger macrocyclic ligand II (H₃m), irreversibly reacts with atm. CO₂ to generate cage-like [{Cu₂(H3m)}₂(¦Ì-CO₃)₂](ClO₄)₄, 8(ClO₄)₄. However, addition of 1 equiv of HClO₄ per Cu generates [Cu₂(H3m)(MeCN)₄]⁴⁺ (3), and subsequent addition of Et₃N under air reassembles 8. The carbonate complexes 4(CF₃SO₃)₄, 5(CF₃SO₃)₂, 6(CF₃SO₃)₄, and 8(ClO₄)₄ were characterized in the solid state by x-ray crystallog. This anal. reveals that 4(CF₃SO₃)₄, 6(CF₃SO₃)₄, and 8(ClO₄)₄ consist of self-assembled mol. boxes containing two macrocyclic dicopper complexes, bridged by CO₃^2- ligands. The bridging mode of the carbonate ligand is anti-anti-¦Ì-¦Ç¹:¦Ç¹ in 4(CF₃SO₃)₄, anti-anti-¦Ì-¦Ç²:¦Ç¹ in 6(CF₃SO₃)₄ and anti-anti-¦Ì-¦Ç²:¦Ç² in 5(CF₃SO₃)₂ and 8(ClO₄)₄. Magnetic susceptibility measurements on 4(CF₃SO₃)₄, 6(CF₃SO₃)₄, and 8(ClO₄)₄ indicate that the carbonate ligands mediate antiferromagnetic coupling between each pair of bridged Cu^II ions (J = -23.1, -108.3, and -163.4 cm^-1, resp., H = -JS₁S₂). Detailed kinetic analyses of the reaction between CO₂ and the macrocyclic complexes 1(CF₃SO₃)₂ and 2(CF₃SO₃)₂ suggest that it is actually hydrogen carbonate formed in aqueous solution on dissolving CO₂ that is responsible for the observed formation of the different carbonate complexes controlled by the binding mode of the hydroxy ligands. CO₂ fixation can be used as an on/off switch for the reversible self-assembly of supramol. structures based on macrocyclic dicopper complexes.

Inorganic Chemistry published new progress about 17351-61-0. 17351-61-0 belongs to catalysis-chemistry, auxiliary class Phase Transfer Catalyst, name is Tetraethylammonium hydrogencarbonate, and the molecular formula is C9H21NO3, SDS of cas: 17351-61-0.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Ullah, Zakir published the artcileDFT study of 6-amino-3-(1-hydroxyethyl) pyridine-2,4-diol (AHP) adsorption on Coronene, Product Details of C24H12, the publication is Journal of Molecular Liquids (2022), 119436, database is CAplus.

Adsorption of 6-amino-3-(1-hydroxyethyl) pyridine-2,4-diol (AHP) on Corenene and NNP (Nitorgens doped on para position), NBP (Nitrogen and Boron on ortho position), and NBO (Nitrogen and Boron on ortho position) doped Coronene has been studied with D. Functional Theory (DFT) and Time-dependent DFT simulations. The bond distance, adsorption energy, charge anal., frontier MO anal. (FMO), dipole moment, AIM, RGD, UV-Vis, and d. of states (DOS) along with their solvent effect has been considered while conducting this study. The nucleophilic part of the AHP act as an electron-donating and the Corenene sheet acts as an electron acceptor and resulting and intermol. interaction vis nucleophilic and electrophilic region approach. The total Gibbs free (¦¤G) adsorption energy of AHP was calculated to be -5.07, -10.51, and -11.22 kcal/mol resp. to the CC, BBP, and NNP graphene quantum dots. Moreover, the change in interaction energy (¦¤E) and change of enthalpy (¦¤H) were found to be -3.66 and -2.75, -22.13 and -21.44, -20.94 and -20.08 kcal/mol correspondingly. Our calculations show that AHP-NNP complex is the most stable complex among the other studies system.

Journal of Molecular Liquids published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C42H63O3P, Product Details of C24H12.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia