Tag: 100-200

《Catalytic Acceptorless Dehydrogenation of Aliphatic Alcohols》 was written by Fuse, Hiromu; Mitsunuma, Harunobu; Kanai, Motomu. Quality Control of 6-Aminohexan-1-ol And the article was included in Journal of the American Chemical Society in 2020. The article conveys some information:

First acceptorless dehydrogenation of aliphatic secondary alcs., e.g., epiandrosterone to ketones, e.g., androstane-3,17-dion under visible light irradiation at room temperature by devising a ternary hybrid catalyst system comprising a photoredox catalyst, a thiophosphate organocatalyst, and a nickel catalyst has been described. The reaction proceeded through three main steps: hydrogen atom transfer from the α-C-H bond of an alc. substrate to the thiyl radical of the photo-oxidized organocatalyst, interception of the generated carbon-centered radical with a nickel catalyst, and β-hydride elimination. The reaction proceeded in high yield under mild conditions without producing side products (except H2 gas) from various alcs., including sterically hindered alcs., a steroid, and a pharmaceutical derivative This catalyst system also promoted acceptorless cross-dehydrogenative esterification from aldehydes R1CHO (R1 = cyclohexyl, nonyl, 9-[(4-bromophenyl)carbonyloxy]nonyl, etc.) and alcs. like 2,2,2-trichloroethanol and 2,2,2-trifluoroethanol through hemiacetal intermediates. In the experimental materials used by the author, we found 6-Aminohexan-1-ol(cas: 4048-33-3Quality Control of 6-Aminohexan-1-ol)

6-Aminohexan-1-ol(cas: 4048-33-3) may be used along with glutaric acid to generate poly(ester amide)s with excellent film- and fiber forming properties. It can undergo cyclization over copper supported on γ-alumina and magnesia to form hexahydro-1H-azepine.Quality Control of 6-Aminohexan-1-ol

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《Engineering hydrophobically associated hydrogels with rapid self-recovery and tunable mechanical properties using metal-ligand interactions》 was written by Panda, Prachishree; Dutta, Agniva; Ganguly, Debabrata; Chattopadhyay, Santanu; Das, Rajat K.. Recommanded Product: 4048-33-3 And the article was included in Journal of Applied Polymer Science in 2020. The article conveys some information:

In this contribution, hydrophobic association and metal-ligand coordination have been employed in a dual phys. crosslinking strategy to access hydrogels based on micellar copolymerization of acrylamide and a hydrophobic acrylic monomer (containing terpyridine (terpy) for metal-ligand interaction). The mech. properties of these hydrogels are strongly influenced by the thermodn. stability and kinetic lability of the metal-terpy crosslinks present in these materials. While the hydrogel tensile strength and stability on water exposure are enhanced by choosing stronger Fe2+-terpy crosslinks, the weaker and more kinetically labile Zn2+-terpy coordination bonds enable significantly higher energy dissipation under tensile loading and self-healing in the resultant hydrogels. In the part of experimental materials, we found many familiar compounds, such as 6-Aminohexan-1-ol(cas: 4048-33-3Recommanded Product: 4048-33-3)

6-Aminohexan-1-ol(cas: 4048-33-3) may be used along with glutaric acid to generate poly(ester amide)s with excellent film- and fiber forming properties. It can undergo cyclization over copper supported on γ-alumina and magnesia to form hexahydro-1H-azepine.Recommanded Product: 4048-33-3

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In 2022,Physical Chemistry Chemical Physics included an article by Shinkai, Takahiro; Hsu, Po-Jen; Fujii, Asuka; Kuo, Jer-Lai. Formula: C3H5F3O. The article was titled 《Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks》. The information in the text is summarized as follows:

To explore the impact of fluorination on the hydrogen bond networks of protonated alkylalcs., IR spectroscopy and theor. computations of protonated 2,2,2-trifluoroethanol clusters, H+(TFE)n, (n = 4-7), were performed. It has been demonstrated that the development of the hydrogen bond networks from a linear type to cyclic types occurs in this size region for the protonated alkylalc. clusters. In contrast, IR spectroscopy of H+(TFE)n in the OH/CH stretch region clearly indicated that the linear type structures are held in the whole size range, irresp. of temperature of the clusters. The extensive stable isomer structure search of H+(TFE)n based on our latest sampling approach supported the strong preference of the linear type hydrogen bond networks. Detailed analyses of the free OH stretching vibrational bands evidenced the intra- and intermol. OH···FC interactions in the clusters. In addition, IR spectra of protonated clusters of 2,2-difluoroethanol, 2,2-difluoropropanol, and 3,3,3-trifluoropropanol were measured for n = 4 and 5, and their spectra also indicated the effective inhibition of the cyclic hydrogen bond network formation by the fluorination.3,3,3-Trifluoropropan-1-ol(cas: 2240-88-2Formula: C3H5F3O) was used in this study.

3,3,3-Trifluoropropan-1-ol(cas: 2240-88-2) is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.Formula: C3H5F3O

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Computed Properties of C9H13NOOn November 2, 2020 ,《Site-Specific C(sp3)-H Aminations of Imidates and Amidines Enabled by Covalently Tethered Distonic Radical Anions》 appeared in Angewandte Chemie, International Edition. The author of the article were Zhao, Rong; Fu, Kang; Fang, Yuanding; Zhou, Jia; Shi, Lei. The article conveys some information:

The utilization of N-centered radicals to synthesize nitrogen-containing compounds has attracted considerable attention recently, due to their powerful reactivities and the concomitant construction of C-N bonds. However, the generation and control of N-centered radicals remain particularly challenging. We report a tethering strategy using SOMO-HOMO-converted distonic radical anions for the site-specific aminations of imidates and amidines with aid of the non-covalent interaction. This reaction features a remarkably broad substrate scope and also enables the late-stage functionalization of bioactive mols. Furthermore, the reaction mechanism is thoroughly investigated through kinetic studies, Raman spectroscopy, ESR spectroscopy, and d. functional theory calculations, revealing that the aminations likely involve direct homolytic cleavage of N-H bonds and subsequently controllable 1,5 or 1,6 hydrogen atom transfer. The experimental part of the paper was very detailed, including the reaction process of 2-Amino-2-(4-methylphenyl)ethan-1-ol(cas: 157142-48-8Computed Properties of C9H13NO)

2-Amino-2-(4-methylphenyl)ethan-1-ol(cas: 157142-48-8) belongs to anime. Amine, any member of a family of nitrogen-containing organic compounds that is derived, either in principle or in practice, from ammonia (NH3). Naturally occurring amines include the alkaloids, which are present in certain plants; the catecholamine neurotransmitters (i.e., dopamine, epinephrine, and norepinephrine); and a local chemical mediator, histamine, that occurs in most animal tissues.Computed Properties of C9H13NO

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《Novel syntheses of 1,3,3-trinitroazetidine》 was written by Katritzky, Alan R.; Cundy, Darren J.; Chen, Jie. Recommanded Product: Azetidin-3-ol hydrochlorideThis research focused ontrinitroazetidine TNAZ. The article conveys some information:

Alternative methods for the synthesis of 1,3,3-trinitroazetidine (TNAZ) from epichlorohydrin and benzhydrylamine have been developed. These approaches employ N-sulfonyl-3-(hydroxyimino)azetidines as penultimate intermediates and represent an improvement over previously published methods which require either diazo containing intermediates or involve low yielding procedures. Parallel methods employing N-benzhydryl- and N-benzyl-3-(hydroxyimino)azetidine were also investigated as alternate routes to TNAZ. In addition to this study using Azetidin-3-ol hydrochloride, there are many other studies that have used Azetidin-3-ol hydrochloride(cas: 18621-18-6Recommanded Product: Azetidin-3-ol hydrochloride) was used in this study.

Azetidin-3-ol hydrochloride(cas:18621-18-6) is one of azetidine.Azetidines (azacyclobutanes) constitute a well-known class of heterocyclic compounds. Azetidine scaffold has been discovered in several natural products.Recommanded Product: Azetidin-3-ol hydrochloride Several pharmacologically important synthetic compounds also contain azetidine ring. Because of inherent ring strain, the synthesis of azetidines is a challenging endeavor.

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Recommanded Product: 27489-62-9In 2019 ,《Optimization of 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidines to generate a highly selective PI3Kδ inhibitor》 was published in Bioorganic & Medicinal Chemistry. The article was written by Hamajima, Toshihiro; Takahashi, Fumie; Kato, Koji; Sugano, Yukihito; Yamaki, Susumu; Suzuki, Daisuke; Moritomo, Ayako; Kubo, Satoshi; Nakamura, Koji; Yamagami, Kaoru; Yokoo, Koji; Fukahori, Hidehiko. The article contains the following contents:

Chem. optimization of the 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (THPP) scaffold was conducted with a focus on cellular potency while maintaining high selectivity against PI3K isoforms. Compound I was identified as a potent, highly selective and orally available PI3Kδ inhibitor. In addition, I exhibited efficacy in an in vivo antibody production model. The desirable drug-like properties and in vivo efficacy of I suggest its potential as a drug candidate for the treatment of autoimmune diseases and leukocyte malignancies. The experimental part of the paper was very detailed, including the reaction process of trans-4-Aminocyclohexanol(cas: 27489-62-9Recommanded Product: 27489-62-9)

trans-4-Aminocyclohexanol(cas: 27489-62-9) belongs to anime. The methylamines occur in small amounts in some plants. Many polyfunctional amines (i.e., those having other functional groups in the molecule) occur as alkaloids in plants—for example, mescaline, 2-(3,4,5-trimethoxyphenyl)ethylamine; the cyclic amines nicotine, atropine, morphine, and cocaine; and the quaternary salt choline, N-(2-hydroxyethyl)trimethylammonium chloride, which is present in nerve synapses and in plant and animal cells.Recommanded Product: 27489-62-9

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Formula: C7H9NO2In 2018 ,《A Stimuli-Responsive Molecular Capsule with Switchable Dynamics, Chirality, and Encapsulation Characteristics》 was published in Journal of the American Chemical Society. The article was written by Zhiquan, Lei; Xie, Han; Border, Sarah E.; Gallucci, Judith; Pavlovic, Radoslav Z.; Badjic, Jovica D.. The article contains the following contents:

In this study, we report the preparation, conformational dynamics, and recognition characteristics of novel mol. capsule 1 (I) comprising a bowl-shaped framework conjugated to a tris(2-pyridylmethyl)amine (TPA) lid. With the assistance of experiment (1H NMR spectroscopy) and theory (MM and DFT) we found that C3 sym. 1 is poorly preorganized with three pyridines at the rim adopting a propeller-like orientation and undergoing P-to-M (or vice versa) stereoisomerization (ΔG < 8 kcal/mol, VT 1H NMR). Capsule 1 binds CH4, CH3Cl, CH2Cl2, CHCl3, and CCl4 with Ka < 7 M-1. Protonation of 1 with HCl, however, gives [1·H]-Cl, with the solid-state structure showing the TPA lid being ""flattened"" and the +N-H···Cl hydrogen-bonded group residing outside. Importantly, the P-to-M stereoisomerization would for [1·H]-Cl occur with ΔG = 11 kcal/mol (VT 1H NMR). Less dynamic and more preorganized [1·H]-Cl binds CH4, CH3Cl, CH2Cl2, CHCl3, and CCl4 guests with a greater affinity (Ka = 100-400 M-1) than 1. The results of our studies suggest that the complexation of increasingly larger guests takes place in an induced-fit fashion, with [1·H]-Cl (a) elongating along its vertical axis and concurrently potentially (b) twisting pyridines from P into M (and vice versa) orientation. The addition of Et3N to [1·H]-Cl⊂CH2Cl2 causes deprotonation of the capsule and the release of CH2Cl2 with the process being fully reversed after the addition of HCl. Allosteric capsule 1 with unique structural and dynamic characteristics is expected to, in the future, assist the construction of complex mol. machines and smart functional materials. In the experimental materials used by the author, we found 2,6-Pyridinedimethanol(cas: 1195-59-1Formula: C7H9NO2)

2,6-Pyridinedimethanol(cas: 1195-59-1) belongs to pyridine. Pyridines, quinolines, and isoquinolines have found a function in almost all aspects of organic chemistry. Pyridine has found use as a solvent, base, ligand, functional group, and molecular scaffold. As structural elements, these moieties are potent electron-deficient groups, metal-directing functionalities, fluorophores, and medicinally important pharmacophores. Formula: C7H9NO2

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SDS of cas: 4048-33-3In 2022 ,《Synthesis of axially disubstituted silicon(IV) phthalocyanines and investigation of their photophysical and photochemical properties》 was published in Journal of Molecular Structure. The article was written by Degirmencioglu, Ismail; Iren, Kubra; Yalcin, Izzet; Gol, Cem; Durmus, Mahmut. The article contains the following contents:

In this study, the axially 1-(4-(3-(6-hydroxyhexyl)-3,4-dihydro-2H-benzo[e][1,3]oxazin-6-yl)piperazin-1-yl)ethanone and 1-(4-(3-(2-(2-hydroxyethoxy)ethyl)-3,4-dihydro-2H-benzo[e][1,3]oxazin-6-yl)piperazin-1-yl)ethanone disubstituted silicon(IV) phthalocyanines and their corresponding quaternized derivatives were synthesized for the first time as candidate photosensitizers for photodynamic therapy (PDT) in cancer treatment. The structures of these novel compounds were confirmed by some spectroscopic techniques such as FT-IR, 1H NMR, 13C NMR, UV-Vis, and mass. The axially substitution increased the solubility of the silicon(IV) phthalocyanines. The prepared silicon(IV) phthalocyanines showed great results achieved from photochem. and photophys. investigations in DMSO solution Especially, high singlet oxygen and the fluorescence quantum yield values of the quaternized silicon (IV) phthalocyanines indicates that these compounds have major potential as photosensitizers in PDT. Furthermore, studied silicon(IV) phthalocyanine complexes could be classified as the stable photosensitizer in accordance with photodegradation study results. The fluorescence quenching behavior of these phthalocyanine complexes was also examined using fluorescence quenching method by 1,4-benzoquinone (BQ). In the part of experimental materials, we found many familiar compounds, such as 6-Aminohexan-1-ol(cas: 4048-33-3SDS of cas: 4048-33-3)

6-Aminohexan-1-ol(cas: 4048-33-3) can undergo cyclization over copper supported on γ-alumina and magnesia to form hexahydro-1H-azepine. It may be used along with glutaric acid to generate poly(ester amide)s with excellent film- and fiber forming properties.SDS of cas: 4048-33-3

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

《Efficient C-H Amination Catalysis Using Nickel-Dipyrrin Complexes》 was published in Journal of the American Chemical Society in 2020. These research results belong to Dong, Yuyang; Clarke, Ryan M.; Porter, Gerard J.; Betley, Theodore A.. Related Products of 89466-08-0 The article mentions the following:

A dipyrrin-supported nickel catalyst (AdFL)Ni(py) (AdFL: 1,9-di(1-adamantyl)-5-perfluorophenyldipyrrin; py: pyridine) displays productive intramol. C-H bond amination to afford N-heterocyclic products using aliphatic azide substrates. The catalytic amination conditions are mild, requiring 0.1-2% catalyst loading and operational at room temperature The scope of C-H bond substrates was explored and benzylic, tertiary, secondary, and primary C-H bonds are successfully aminated. The amination chemoselectivity was examined using substrates featuring multiple activatable C-H bonds. Uniformly, the catalyst showcases high chemoselectivity favoring C-H bonds with lower bond dissociation energy as well as a wide range of functional group tolerance (e.g., ethers, halides, thioethers, esters, etc.). Sequential cyclization of substrates with ester groups could be achieved, providing facile preparation of indolizidine framework that is commonly found in a variety of alkaloids. The amination cyclization reaction mechanism was examined employing NMR spectroscopy to determine the reaction kinetic profile. A large, primary intermol. kinetic isotope effect (KIE = 31.9 ± 1.0) suggests H-atom abstraction (HAA) is the rate determining step, indicative of H-atom tunneling being operative. The reaction rate has first order dependence in the catalyst and zeroth order in substrate, consistent with the resting state of the catalyst as the corresponding nickel iminyl radical. The presence of the nickel iminyl was determined by multi-nuclear NMR spectroscopy observed during catalysis. The activation parameters (ΔH≠ = 13.4 ± 0.5 kcal/mol; ΔS≠ = -24.3 ± 1.7 cal/mol·K) were measured using Eyring anal., implying a highly ordered transition state during the HAA step. The proposed mechanism of rapid iminyl formation, rate-determining HAA, and subsequent radical recombination was corroborated by intramol. isotope labeling experiments and theor. calculations In addition to this study using 2-Hydroxyphenylboronic acid, there are many other studies that have used 2-Hydroxyphenylboronic acid(cas: 89466-08-0Related Products of 89466-08-0) was used in this study.

2-Hydroxyphenylboronic acid(cas: 89466-08-0) belongs to acyl phenylboronic acid. Phenylboronic acid (PBA) has been used to extract β-blockers (a class of aminoalcohol-containing drugs) from aqueous solution, rat, and human plasma. Related Products of 89466-08-0

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《The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor》 was published in Journal of Medicinal Chemistry in 2020. These research results belong to Goldberg, Frederick W.; Finlay, M. Raymond V.; Ting, Attilla K. T.; Beattie, David; Lamont, Gillian M.; Fallan, Charlene; Wrigley, Gail L.; Schimpl, Marianne; Howard, Martin R.; Williamson, Beth; Vazquez-Chantada, Mercedes; Barratt, Derek G.; Davies, Barry R.; Cadogan, Elaine B.; Ramos-Montoya, Antonio; Dean, Emma. Application In Synthesis of trans-4-Aminocyclohexanol The article mentions the following:

DNA-PK is a key component within the DNA damage response, as it is responsible for recognizing and repairing double-strand DNA breaks (DSBs) via non-homologous end joining. Historically it has been challenging to identify inhibitors of the DNA-PK catalytic subunit (DNA-PKcs) with good selectivity vs. the structurally related PI3 (lipid) and PI3K-related protein kinases. We screened our corporate collection for DNA-PKcs inhibitors with good PI3 kinase selectivity, identifying compound 1. Optimization focused on further improving selectivity while improving phys. and pharmacokinetic properties, notably co-optimization of permeability and metabolic stability, to identify compound 16 (AZD7648). Compound 16 had no significant off-target activity in the protein kinome and only weak activity vs. PI3Kα/γ lipid kinases. Monotherapy activity in murine xenograft models was observed, and regressions were observed when combined with inducers of DSBs (doxorubicin or irradiation) or PARP inhibition (olaparib). These data support progression into clin. studies (NCT03907969). In addition to this study using trans-4-Aminocyclohexanol, there are many other studies that have used trans-4-Aminocyclohexanol(cas: 27489-62-9Application In Synthesis of trans-4-Aminocyclohexanol) was used in this study.

trans-4-Aminocyclohexanol(cas: 27489-62-9) belongs to anime. Hydrogen peroxide (H2O2) and peroxy acids generally add an oxygen atom to the nitrogen of amines. With primary amines, this step is normally followed by further oxidation, leading to nitroso compounds, RNO, or nitro compounds, RNO2. Secondary amines are converted to hydroxylamines, R2NOH, and tertiary amines to amine oxides, R3NO.Application In Synthesis of trans-4-Aminocyclohexanol

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