Category: catalyst-ligand

Computed Properties of C10H12N4. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 6-(Piperazin-1-yl)nicotinonitrile, is researched, Molecular C10H12N4, CAS is 149554-29-0, about Synthesis of new and potent analogs of anti-tuberculosis agent 5-nitrofuran-2-carboxylic acid 4-(4-benzylpiperazin-1-yl)benzylamide with improved bioavailability. Author is Tangallapally, Rajendra P.; Lee, Robin E. B.; Lenaerts, Anne J. M.; Lee, Richard E..

Previously, the lead compound 5-nitrofuran-2-carboxylic acid 4-(4-benzylpiperazin-1-yl)benzylamide was identified in our anti-tuberculosis drug discovery program. Although this compound demonstrated excellent in vitro activity, it did not meet the expected in vivo profiles due to structural features that resulted in rapid metabolic cleavage and poor absorption, which therefore limited its bioavailability. In efforts to increase the bioavailability, a new series of analogs was successfully synthesized using three modification schemes: replacement of the benzyl group on the piperazine C-ring with carbamate and urea functional groups; introduction of a nitrogen atom into the aromatic ring-B; and expansion of the ring-B to a bicyclic tetrahydroisoquinoline moiety. These modifications retained strong activity and in some case gained superior anti-tuberculosis activity, increased absorption, and serum half life.

If you want to learn more about this compound(6-(Piperazin-1-yl)nicotinonitrile)Computed Properties of C10H12N4, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(149554-29-0).

Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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: 89972-77-0, is researched, Molecular C22H17N3, about Crystal structure of bis{[4′-(4-tolyl)-2,2′:6’2”-terpyridine-κ3N,N’,N”][μ-5-hydroxybenzene-1,3-dicarboxylate-κ2O,O’]zinc(II)} tetrahydrate [Zn(C22H17N3)(C8H6O5)]2·4H2O, the main research direction is crystal structure zinc tolylterpyridine hydroxybenzenedicarboxylato dinuclear complex hydrate; mol structure zinc tolylterpyridine hydroxybenzenedicarboxylato dinuclear complex hydrate.Product Details of 89972-77-0.

Crystallog. data and at. coordinates are given. In the title crystal structure, each Zn(II) cation is five-coordinated by three N atoms from 4′-(4-tolyl)-2,2′ 6,2”-terpyridine and two O atoms from two 5-hydroxybenzene-1,3-dicarboxylic acid ligands forming a slightly distorted trigonal bipyramid. The distances d(Zn-N) are in the range of 2.056(4) – 2.181(4) Å, d(Zn-O) = 1.962(3) Å. The bond distances and angles are in normal ranges.

If you want to learn more about this compound(4-(p-Tolyl)-2,2:6,2-terpyridine)Product Details of 89972-77-0, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(89972-77-0).

Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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.Wang, Dongyue; Wang, Huifang; Li, Huanrong researched the compound: 4-(p-Tolyl)-2,2:6,2-terpyridine( cas:89972-77-0 ).Application In Synthesis of 4-(p-Tolyl)-2,2:6,2-terpyridine.They published the article 《Novel Luminescent Soft Materials of Terpyridine-Containing Ionic Liquids and Europium(III)》 about this compound( cas:89972-77-0 ) in ACS Applied Materials & Interfaces. Keywords: luminescent europium coordinated ionic liquid terpyridine functionalized imidazolium. We’ll tell you more about this compound (cas:89972-77-0).

The authors describe novel luminescent soft materials via reaction of Eu3+-coordinated carboxyl functionalized ionic liquids with terpyridine-functionalized imidazolium salts that are built from an imidazolium ring substituted on one side with a terpyridine derivative and, on the opposite side, a paraffin chain of various lengths. The obtained materials are either pastelike substances or viscous fluids, depending on the anions of the carboxyl functionalized ionic liquids The soft luminescent materials were investigated by Fourier transform IR spectroscopy (FT-IR), x-ray diffraction (XRD), thermogravimetry (TG), and luminescence spectroscopy. The soft materials show bright red emission irradiated with UV light, because of the energy transfer from terpyridine-functionalized imidazolium salts to the Eu3+ ions. The absolute quantum yields of the materials were determined and the energy transfer efficiency was estimated according to the reported method.

If you want to learn more about this compound(4-(p-Tolyl)-2,2:6,2-terpyridine)Application In Synthesis of 4-(p-Tolyl)-2,2:6,2-terpyridine, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(89972-77-0).

Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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: 5,6-Dihydro-2H-pyran-2-one, is researched, Molecular C5H6O2, CAS is 3393-45-1, about Electrochemically driven desaturation of carbonyl compounds.SDS of cas: 3393-45-1.

Electrochem. techniques have long been heralded for their innate sustainability as efficient methods for achieving redox reactions. Carbonyl desaturation, as a fundamental organic oxidation, is an oft-employed transformation to unlock adjacent reactivity. To date, the most reliable methods for achieving it have relied on transition metals (Pd/Cu) or stoichiometric reagents based on I, Br, Se, or S. Herein the authors report an operationally simple pathway to such structures from enol silanes and phosphates using electrons as the primary reagent. This electrochem. driven desaturation exhibits a broad scope across an array of carbonyl derivatives, is easily scalable (1-100g), and can be predictably implemented into synthetic pathways using exptl. or computationally derived NMR shifts. Mechanistic interrogation suggests a radical-based reaction pathway.

There is still a lot of research devoted to this compound(SMILES：O=C1C=CCCO1)SDS of cas: 3393-45-1, and with the development of science, more effects of this compound(3393-45-1) can be discovered.

Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

Product Details of 3393-45-1. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 5,6-Dihydro-2H-pyran-2-one, is researched, Molecular C5H6O2, CAS is 3393-45-1, about Nucleophilic halo-Michael addition under Lewis-base activation. Author is Laina-Martin, Victor; Perez, Ignacio; Fernandez-Salas, Jose A.; Aleman, Jose.

A simple and general conjugate nucleophilic halogenation is presented. The THTO/halosilane combination has shown the ability to act as a nucleophilic halide source in the conjugate addition to a variety of Michael acceptors. In addition, a straightforward diastereoselective halogen installation using α,β-unsaturated acyloxazolidinones as platforms has been developed.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

Name: 5,6-Dihydro-2H-pyran-2-one. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 5,6-Dihydro-2H-pyran-2-one, is researched, Molecular C5H6O2, CAS is 3393-45-1, about Synthesis of Pyrroles via Consecutive 6π-Electrocyclization/Ring-Contraction of Sulfilimines. Author is Haut, Franz-Lucas; Feichtinger, Niklas J.; Plangger, Immanuel; Wein, Lukas A.; Mueller, Mira; Streit, Tim-Niclas; Wurst, Klaus; Podewitz, Maren; Magauer, Thomas.

Authors present a modular, synthetic entry to polysubstituted pyrroles employing readily available 2,5-dihydrothiophenes. Ring-opening of the heterocycle provides access to a panel of 1,3-dienes which underwent pyrrole formation in the presence of inexpensive chloramine-T trihydrate. The transformation is conducted in an open flask and proceeds at ambient temperatures (23°) in nondry solvents. A careful adjustment of the electronics and sterics of the 1,3-diene precursor allows for the isolation of key intermediates. DFT studies identified a reaction mechanism that features a 6π-electrocyclization of a sulfilimine intermediate followed by spontaneous ring-contraction to reveal the pyrrole skeleton.

If you want to learn more about this compound(5,6-Dihydro-2H-pyran-2-one)Name: 5,6-Dihydro-2H-pyran-2-one, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(3393-45-1).

Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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: 3393-45-1, is researched, Molecular C5H6O2, about Catalytic asymmetric synthesis of chiral phenols in ethanol with recyclable rhodium catalyst, the main research direction is chiral phenol enantioselective preparation green chem; alkene bearing EWG hydroxylated phenylboronic acid arylation rhodium catalyst.Name: 5,6-Dihydro-2H-pyran-2-one.

A general method to access diverse chiral phenols by rhodium-catalyzed asym. conjugate arylation using hydroxylated arylboronic acids in ethanol was developed. Recycling of the rhodium catalyst by flash chromatog. on silica gel was feasible in this system. The synthetic utility of the strategy was demonstrated by efficient synthesis of chiral drug tolterodine.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

Kalakewich, Keyton; Iuliucci, Robbie; Mueller, Karl T.; Eloranta, Harriet; Harper, James K. published the article 《Monitoring the refinement of crystal structures with 15N solid-state NMR shift tensor data》. Keywords: monitoring refinement crystal structure solid state NMR shift tensor.They researched the compound: DL-Histidine monohydrochloride monohydrate( cas:123333-71-1 ).Related Products of 123333-71-1. 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:123333-71-1) here.

The 15N chem. shift tensor is extremely sensitive to lattice structure and a powerful metric for monitoring d. functional theory refinements of crystal structures. These refinements include lattice effects and are applied here to five crystal structures. All structures improve based on a better agreement between exptl. and calculated 15N tensors, with an average improvement of 47.0 ppm. Structural improvement is further indicated by a decrease in forces on the atoms by 2-3 orders of magnitude and a greater similarity in atom positions to neutron diffraction structures. These refinements change bond lengths by more than the diffraction Errors including adjustments to X-Y and X-H bonds (X, Y = C, N, and O) of 0.028 ± 0.002 Å and 0.144 ± 0.036 Å, resp. The acquisition of 15N tensors at natural abundance is challenging and this limitation is overcome by improved 1H decoupling in the FIREMAT method. This decoupling dramatically narrows linewidths, improves signal-to-noise by up to 317%, and significantly improves the accuracy of measured tensors. A total of 39 tensors are measured with shifts distributed over a range of >400 ppm. Overall, exptl. 15N tensors are at least 5 times more sensitive to crystal structure than 13C tensors due to N’s greater polarizability and larger range of chem. shifts. (c) 2015 American Institute of Physics.

If you want to learn more about this compound(DL-Histidine monohydrochloride monohydrate)Related Products of 123333-71-1, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(123333-71-1).

Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: (S)-3-(Piperidin-2-yl)pyridine(SMILESS: C1(C=NC=CC=1)[C@@H]1CCCCN1,cas:494-52-0) is researched.Synthetic Route of C24H40N4O4Rh2. The article 《EAT-18 is an essential auxiliary protein interacting with the non-alpha nAChR subunit EAT-2 to form a functional receptor》 in relation to this compound, is published in PLoS Pathogens. Let’s take a look at the latest research on this compound (cas:494-52-0).

Nematode parasites infect approx. 1.5 billion people globally and are a significant public health concern. There is an accepted need for new, more effective anthelmintic drugs. Nicotinic acetylcholine receptors on parasite nerve and somatic muscle are targets of the cholinomimetic anthelmintics, while glutamate-gated chloride channels in the pharynx of the nematode are affected by the avermectins. Here we describe a novel nicotinic acetylcholine receptor on the nematode pharynx that is a potential new drug target. This homomeric receptor is comprised of five non-α EAT-2 subunits and is not sensitive to existing cholinomimetic anthelmintics. We found that EAT-18, a novel auxiliary subunit protein, is essential for functional expression of the receptor. EAT-18 directly interacts with the mature receptor, and different homologs alter the pharmacol. properties. Thus we have described not only a novel potential drug target but also a new type of obligate auxiliary protein for nAChRs.

If you want to learn more about this compound((S)-3-(Piperidin-2-yl)pyridine)Application In Synthesis of (S)-3-(Piperidin-2-yl)pyridine, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(494-52-0).

Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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 A Self-Cross-Linking Supramolecular Polymer Network Enabled by Crown-Ether-Based Molecular Recognition, published in 2020-01-29, which mentions a compound: 2834-05-1, Name is 11-Bromoundecanoic acid, Molecular C11H21BrO2, Application of 2834-05-1.

Supramol. polymers based on host-guest mol. recognition have emerged as promising platforms for the development of smart materials. However, the studies on them are primarily conducted in solution and/or in the gel state. In contrast, little is known about dynamic properties and applications of supramol. polymers in bulk. Herein, we present a self-crosslinking supramol. polymer network (SPN) as a model system to understand the bulk properties controlled by noncovalent interactions. Specifically, the SPN monomer is composed of two benzo-21-crown-7 (B21C7) host units and two dialkylammonium salt guest moieties on a four-arm core, wherein complementary host-guest complexation drives the formation of the SPN with [2]pseudorotaxane linkages between B21C7 and ammonium motifs. The dynamic and reversible behaviors of the linkages are evaluated by measurement of viscoelasticity. The results indicate that the host-guest mol. recognition becomes highly dynamic at elevated temperature Moreover, the relatively high activation energy of the SPN manifests itself as a new type of thermoplastic material with network topol. freezing glass transition. Finally, we demonstrate how these findings provide insights into the malleability and processability of the SPN by simple demos. The fundamental understanding gained from the research on this SPN in bulk will facilitate the advancement and application of supramol. materials.

If you want to learn more about this compound(11-Bromoundecanoic acid)Application of 2834-05-1, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(2834-05-1).

Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI