Chiral oxygen ligands

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-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Synthesis and spectral properties of tetrapyrazinoporphyrazinato metal complexes derived from a sterically hindered phenol.Related Products of 56413-95-7.

The synthesis of metal-containing tetrapyrazinoporphyrazines (azaphthalocyanines) bearing eight bulky substituents at the peripheral positions is described. The key precursor was prepared using a nucleophilic aromatic substitution reaction between a sterically hindered phenol and 5,6-dichloropyrazine-2,3-dicarbonitrile. Thus, azaphthalocyanine (AzaPc) derived from 2,6-isopropyl-4-nitrophenol possesses substituents that are forced by steric constraints to adopt a non-planar conformation which drastically enhances the solubility of the macrocycles and inhibits efficient cofacial interaction of the macrocycles even in the solid state as evaluated by UV-visible and 1H NMR spectroscopic techniques. The intense absorption in the red visible region and photostability of these highly soluble and non-aggregated complexes enhance the dynamic activity and make these complexes potentially suitable for PDT.

From this literature《Synthesis and spectral properties of tetrapyrazinoporphyrazinato metal complexes derived from a sterically hindered phenol》,we know some information about this compound(56413-95-7)Related Products of 56413-95-7, but this is not all information, there are many literatures related to this compound(56413-95-7).

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

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 Syntheses of 1,4,5,8-tetraazanaphthalene derivatives from diaminomaleonitrile, published in 1978-09-30, which mentions a compound: 56413-95-7, Name is 5,6-Dichloropyrazine-2,3-dicarbonitrile, Molecular C6Cl2N4, Computed Properties of C6Cl2N4.

Cyclization of diaminomaleonitrile (I) with (COCl)2 in dioxane gave 70% II. Chlorination of II by POCl3 gave 50% III. Amination off III by NH3 in DMF gave 90% IV. Cyclization of IV with (COCl)2 and chlorination by POCl3 gave 50% V. Cyclization of I with III gave 90% 2,3,6,7-tetracyano-1,4-dihydro-1,4,5,8-tetraazanaphthalene (VI). Oxidation of VI by 2,3-dichloro-5,6-dicyano-1,4-benzoquinone gave VII.

From this literature《Syntheses of 1,4,5,8-tetraazanaphthalene derivatives from diaminomaleonitrile》,we know some information about this compound(56413-95-7)Computed Properties of C6Cl2N4, but this is not all information, there are many literatures related to this compound(56413-95-7).

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Ikawa, Takashi; Takagi, Akira; Kurita, Yurio; Saito, Kozumo; Azechi, Kenji; Egi, Masahiro; Kakiguchi, Keisuke; Kita, Yasuyuki; Akai, Shuji published an article about the compound: 3-Methyl-1H-pyrrole( cas:616-43-3,SMILESS:CC1=CNC=C1 ).Reference of 3-Methyl-1H-pyrrole. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:616-43-3) through the article.

1,3,2-Dioxaborolan-2-yl benzynes, generated from 2-Bpin-4-R1-6-iodophenol triflates [6a-d; Bpin = B(OCMe2)2] undergo regioselective Diels-Alder cycloaddition with 2-R2-furans and 2-R2-4-R3-1-R4-1H-pyrroles, yielding the corresponding functionalized boronates I (4a-m; R1 = H, Me, Br, CO2Me; R2 = Me, Bu, tBu, SiMe3, SnBu3, CO2Me, COMe, CN, Ph, OMe) and II (same R1, R2 = H, Et, CH2CH2Ph; R3 = H, Me; Z = NTs, NBoc) with high yields and 87-98% regioselectivities. The benzyne formation was promoted by iPrMgCl/LiCl reagent. The boronate group was successfully converted into butylamino, hydroxy and Ph groups following common procedures.

From this literature《Preparation and regioselective Diels-Alder reactions of borylbenzynes: synthesis of functionalized arylboronates》,we know some information about this compound(616-43-3)Reference of 3-Methyl-1H-pyrrole, but this is not all information, there are many literatures related to this compound(616-43-3).

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Application of 616-43-3. 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: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Decoys for Docking. Author is Graves, Alan P.; Brenk, Ruth; Shoichet, Brian K..

Mol. docking is widely used to predict novel lead compounds for drug discovery. Success depends on the quality of the docking scoring function, among other factors. An imperfect scoring function can mislead by predicting incorrect ligand geometries or by selecting nonbinding mols. over true ligands. These false-pos. hits may be considered “”decoys””. Although these decoys are frustrating, they potentially provide important tests for a docking algorithm; the more subtle the decoy, the more rigorous the test. Indeed, decoy databases have been used to improve protein structure prediction algorithms and protein-protein docking algorithms. Here, we describe 20 geometric decoys in five enzymes and 166 “”hit list”” decoys-i.e., mols. predicted to bind by our docking program that were tested and found not to do so – for β-lactamase and two cavity sites in lysozyme. Especially in the cavity sites, which are very simple, these decoys highlight particular weaknesses in our scoring function. We also consider the performance of five other widely used docking scoring functions against our geometric and hit list decoys. Intriguingly, whereas many of these other scoring functions performed better on the geometric decoys, they typically performed worse on the hit list decoys, often highly ranking mols. that seemed to poorly complement the model sites. Several of these “”hits”” from the other scoring functions were tested exptl. and found, in fact, to be decoys. Collectively, these decoys provide a tool for the development and improvement of mol. docking scoring functions. Such improvements may, in turn, be rapidly tested exptl. against these and related exptl. systems, which are well-behaved in assays and for structure determination

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Formula: C7H13NO2. 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: cis-4-Aminocyclohexane carboxylic acid, is researched, Molecular C7H13NO2, CAS is 3685-23-2, about Highly selective preparation of trans-4-aminocyclohexanecarboxylic acid from cis-isomer over Raney nickel catalyst. Author is Gobolos, Sandor; Banka, Zoltan; Toth, Zoltan; Szammer, Janos; Margitfalvi, Jozsef L..

4-Amino-benzoic acid was hydrogenated to 4-aminocyclohexanecarboxylic acid over alumina supported 5 weight% Ru and Rh catalysts. Complete ring saturation was achieved in 2 weight % NaOH-H2O at 80-100 °C, 10 MPa H2, and 5 h however, the ratio of trans/cis stereoisomers of the product was only between 1/3-1/1. The raw reaction mixture was further processed in the presence of a com. Raney nickel catalyst at 130°C, 100 bar H2 for 5 h. In this alkali-mediated isomerization the trans/cis isomer ratio was 7/3. The cis isomer was isolated by fractional crystallization, and then reacted on Raney nickel catalysts in 2%NaOH-H2O at 120-140°C, 1 MPa H2 for 5 h to obtain the trans isomer with a yield of ca. 70%. The two-step synthesis resulted in trans-4-aminocyclohexanecarboxylic acid with a yield above 90%. Catalytic tests were performed in a high-throughput reactor system equipped with 16 mini autoclaves.

From this literature《Highly selective preparation of trans-4-aminocyclohexanecarboxylic acid from cis-isomer over Raney nickel catalyst》,we know some information about this compound(3685-23-2)Formula: C7H13NO2, but this is not all information, there are many literatures related to this compound(3685-23-2).

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Journal of Heterocyclic Chemistry called Synthesis of pyrido[1′,2′:1,2]imidazo[4,5-b]pyrazines from 2,3-dichloro-5,6-dicyanopyrazine with 2-aminopyridines, Author is Suzuki, Toshinobu; Nagae, Yasushi; Mitsuhashi, Keiryo, which mentions a compound: 56413-95-7, SMILESS is N#CC1=NC(Cl)=C(Cl)N=C1C#N, Molecular C6Cl2N4, Synthetic Route of C6Cl2N4.

Novel synthesis of the title compounds I (R = H, 6-, 7-, 8-, 9-Me, 8-Cl, 8-Br, 6-PhCH2O) by the facile cyclization between 2,3-dichloro-5,6-dicyanopyrazine and various 2-aminopyridines II under relatively mild conditions is described. The reactivity depended on the basicity of 2-aminopyridines.

From this literature《Synthesis of pyrido[1′,2′:1,2]imidazo[4,5-b]pyrazines from 2,3-dichloro-5,6-dicyanopyrazine with 2-aminopyridines》,we know some information about this compound(56413-95-7)Synthetic Route of C6Cl2N4, but this is not all information, there are many literatures related to this compound(56413-95-7).

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: cis-4-Aminocyclohexane carboxylic acid(SMILESS: N[C@H]1CC[C@H](CC1)C(O)=O,cas:3685-23-2) is researched.Recommanded Product: 4553-62-2. The article 《Hydrogenation of 4-aminobenzoic acid on catalysts of the platinum group》 in relation to this compound, is published in Zhurnal Organicheskoi Khimii. Let’s take a look at the latest research on this compound (cas:3685-23-2).

The rate of 4-H2NC6H4-CO2H hydrogenation to cis-4-aminocyclohexanecarboxylic acid and isomerization of the latter to the trans acid at 90-170° and 80 atm increased in the order of catalysts Pd ∼ Pt < Ru ≪ Rh and was higher with metal on C than with metal black; these reaction rates decreased in the order of solvents H2O > dioxane > EtOH > Me2SO > cyclohexylamine, and with Ru/C and Rh/C, decreased in the order of mineral acids H2SO4 > H3PO4 > HCl. At 90° the product stereochem. was determined by the reduction mechanism, and not by the rate of the secondary isomerization; the cis-trans ratio decreased in the order Ru > Rh > Pt > Pd.

From this literature《Hydrogenation of 4-aminobenzoic acid on catalysts of the platinum group》,we know some information about this compound(3685-23-2)COA of Formula: C7H13NO2, but this is not all information, there are many literatures related to this compound(3685-23-2).

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Formula: C6Cl2N4. 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-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Low-Power Laser Ignition of an Antenna-Type Secondary Energetic Copper Complex: Synthesis, Characterization, Evaluation, and Ignition Mechanism Studies. Author is Shem-Tov, Daniel; Petrutik, Natan; Wurzenberger, Maximilian H. H.; Meincke, Melanie; Flaxer, Eli; Tumanskii, Boris; Zhang, Lei; Dobrovetsky, Roman; Fleischer, Sharly; Klapotke, Thomas M.; Stierstorfer, Jorg.

In recent years, development of new energetic compounds and formulations, suitable for ignition with relatively low-power lasers, is a highly active and competitive field of research. The main goal of these efforts is focused on achieving and providing much safer solutions for various detonator and initiator systems. In this work, a new laser-ignitable compound, based on the 5,6-bis(ethylnitroamino)-N′2,N′3-dihydroxypyrazine-2,3-bis(carboximidamide) (DS3) proligand is prepared, characterized, and thermal and ignition properties are studied. This new energetic proligand was prepared in three steps, starting with 5,6-bis(ethylamino)-pyrazine-2,3-dicarbonitrile. Crystallog. studies of the DS3-derived Cu(II) complex (DS4) revealed a unique stacked antenna-type structure of the latter compound DS4 has an exothermal temperature of 154.5° and was calculated to exhibit a velocity of detonation of 6.36 km·s-1 and a detonation pressure of 15.21 GPa. DS4 showed properties of a secondary explosive, having sensitivity to impact, friction, and electrostatic discharge of 8 J, 360 N, and 12 mJ, resp. In order to study the mechanism of ignition by a laser (using a diode laser, 915 nm), a set of experiments are conducted that enabled to characterize a photothermal ignition mechanism. Furthermore, it was found that a single pulse, with a time duration of 1 ms and with a total energy of 4.6 mJ, was sufficient for achieving a consistent and full ignition of DS4. Dual-pulse experiments, with variable time intervals between the laser pulses, showed that DS4 undergoes ignition via a photothermal mechanism. Finally, calculating the chem. mechanism of the formation of the complex DS4 and modeling its anhydrous and hydrated crystal structures (d. functional theory calculations using Gaussian and HASEM software) allowed to pinpoint a more precise location of water mols. in exptl. crystallog. data. These results suggest that DS4 has potential for further development to a higher technol. readiness level and for integration into small-size safe detonator systems as for many civil, aerospace, and defense applications.

From this literature《Low-Power Laser Ignition of an Antenna-Type Secondary Energetic Copper Complex: Synthesis, Characterization, Evaluation, and Ignition Mechanism Studies》,we know some information about this compound(56413-95-7)Formula: C6Cl2N4, but this is not all information, there are many literatures related to this compound(56413-95-7).

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Synthetic Route of C6Cl2N4. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Synthesis of pyrido[1′,2′:1,2]imidazo[4,5-b]pyrazines from 2-amino-3-chloro-5,6-dicyanopyrazine with substituted pyridines. Author is Mitsuhashi, Keiryo; Nagae, Yasushi; Suzuki, Toshinobu.

Novel synthesis of the title compounds by the cyclization between 2-amino-3-chloro-5,6-dicyanopyrazine (I) and various substituted pyridines is described. E.g., heating I with pyridines II (R = Me, Pr, Me3C, PhCH2, CONH2, CO2Me, Ph, 2-pyridyl) in DMF at 90° for 48 h gave 14-72% pyridoimidazopyrazines III.

There is still a lot of research devoted to this compound(SMILES：N#CC1=NC(Cl)=C(Cl)N=C1C#N)Synthetic Route of C6Cl2N4, and with the development of science, more effects of this compound(56413-95-7) can be discovered.

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

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: cis-4-Aminocyclohexane carboxylic acid, is researched, Molecular C7H13NO2, CAS is 3685-23-2, about Investigating the Stability of Double Head to Tail Dimers and Ribbons in Multicomponent Crystals of cis-4-Aminocyclohexanecarboxylic Acid with Water and Oxalic Acid.Computed Properties of C7H13NO2.

The current contribution aims to study the stability of commonly occurring motifs present in certain amino acid structures after introducing addnl. mols. to form multicomponent crystals. The crystal structures of the amino acid cis-4-aminocyclohexanecarboxylic acid hemihydrate I and dehydrate II forms and that of its oxalate salt cocrystd. with oxalic acid III, were studied employing a combination of techniques. Both single-crystal and powder x-ray diffraction were used to solve the structures, while temperature-control powder X-ray diffraction was used to follow the dehydration of I. Regardless of the added mols. that induce modifications of the intermol. interactions within the crystals, some recurring supramol. structures were identified: double head to tail dimers, graph symbol R22(16), and ribbons, graph symbol R22(16)R34(10). Stabilities of these supramol. motifs were studied using theor. modeling with DFT/B3LYP/6-31++G (d,p) and PM6-D2H calculations The theor. calculations reproduced the exptl. findings, confirming the extraordinary stability of these motifs. The mol. recognition of amino acid pairs to form double head to tail-dimers is undoubtedly the initial driving force for the crystal formation in all the three crystals studied.

There is still a lot of research devoted to this compound(SMILES：N[C@H]1CC[C@H](CC1)C(O)=O)Computed Properties of C7H13NO2, and with the development of science, more effects of this compound(3685-23-2) can be discovered.

Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate