Author: tianli

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.Ebrahimi, A.; Habibi-Khorasani, S. M.; Jahantab, M. researched the compound: Pyridine-3,5-dicarbonitrile( cas:1195-58-0 ).Reference of Pyridine-3,5-dicarbonitrile.They published the article 《Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines》 about this compound( cas:1195-58-0 ) in Computational & Theoretical Chemistry. Keywords: pyridine substituent effect additivity proton affinity gas phase basicity. We’ll tell you more about this compound (cas:1195-58-0).

The change in the proton affinity (PA) and basicity (GB) of pyridine with substituents have been considered by quantum mech. methods at the B3LYP/6-311++G(d,p) level of theory. The PA and GB values increase by the electron-donating substituents and decrease by the electron-withdrawing substituents. The effects of substituents on the PA and GB are approx. additive. The deviations of changes that are predicted from the additivity of substituent effects are generally lower than 30% from the calculated changes. Linear relationships are observed between the calculated PA values of substituted pyridines and the topol. properties of electron d., the mol. electrostatic potentials (MEP), and the N-H bond lengths. In addition, well-defined relations are established between the calculated PA values and the Hammett constants, and the reaction constant (ρ) has been calculated for the protonation reaction. With some exceptions, the effect of substituents are also additive on the electron d. and its Laplacian calculated at N-H BCP, and the MEP values calculated around the N atom.

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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: 12080-32-9, is researched, Molecular C8H12Cl2Pt, about Synthesis and transition metal complexes of 1,1′-bis(diphenylethynylphosphino)ferrocene, the main research direction is diphenylethynylphosphinoferrocene preparation crystal mol structure transition metal complexation; crystal mol structure diphenylethynylphosphinoferrocene transition metal complex.Computed Properties of C8H12Cl2Pt.

The new ferrocene based bisphosphine [Fe{C5H4P(CCPh)2}2] (1) was synthesized in 82% yield by the treatment of bis(dichlorophosphino)ferrocene [Fe(C5H4PCl2)2] with four equivalent of lithium phenylacetylide. The reactions of 1 with aqueous H2O2, elemental sulfur or selenium afforded bis(chalcogenide) derivatives, [Fe{C5H4P(E)(CCPh)2}2] (2 E = O, 3 E = S, 4 E = Se). The reaction of 1 with [M(NC5H11)2(CO)4] (M = Mo, W), [RuCp(PPh3)2Cl] and [M(COD)Cl2] (M = Pd, Pt) resulted in the formation of the resp. chelate complexes, [Fe{C5H4P(CCPh)2}2{M(CO)4}] (5 M = Mo, 6 M = W), [Fe{C5H4P(CCPh)2}2{RuCp(Cl)}] (8) and [Fe{C5H4P(CCPh)2}2{MCl2}] (9 M = Pd, 10 M = Pt), whereas the reaction of 1 with [Ru(η6-p-cymene)Cl2]2 and [AuCl(SMe2)] yielded the corresponding bimetallic complexes [Fe{C5H4P(CCPh)2}2{RuCl2(η6-p-cymene)}2] (7) and [Fe{C5H4P(CCPh)2}2{AuCl}2] (15). The reactions between 1 and CuX in equimolar ratios also yielded binuclear complexes, [Fe{C5H4P(CCPh)2}2{CuX}2] (11 X = Cl, 12 X = Br, 13 X = I), whereas [Cu(CH3CN)4]BF4 yielded the cationic complex [(Fe{C5H4P(CCPh)2}2)2Cu]BF4 (14). All the compounds were characterized by spectroscopic methods and the structures of complexes 1, 5, 6, 8, 10, 13 and 14 were confirmed by single crystal x-ray diffraction studies.

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HPLC of Formula: 16588-26-4. 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: 3-Bromo-4-chloronitrobenzene, is researched, Molecular C6H3BrClNO2, CAS is 16588-26-4, about Development of a Tripeptide Mimetic Strategy for the Inhibition of Protein Farnesyltransferase. Author is Kothare, Mohit A.; Ohkanda, Junko; Lockman, Jeffrey W.; Qian, Yimin; Blaskovich, Michelle A.; Sebti, Said M.; Hamilton, Andrew D..

This paper describes the development of a novel terphenyl-based tripeptide mimetic of the CAAX carboxy terminal sequence of Ras. We employ a concise synthesis to form a series of differently functionalized terphenyl inhibitors of protein farnesyltransferase (PFTase), exemplified by I [R = (S)-HSCH2CH(NH2)CH2- (II); R = HS-3-C6H4C(O)- (III); R = HSCH2CH2C(O)- (IV)]. The key reaction in the synthesis of the terphenyl Me ester, and therefore III and IV, was the Pd-catalyzed chemoselective Suzuki cross-coupling of 3-bromo-4-chloronitrobenzene with an appropriate boronic acid derivative utilizing a com. available, electron rich phosphine ligand. We further show that II is a potent inhibitor of PFTase.

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Name: Dichloro(1,5-cyclooctadiene)platinum(II). 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: Dichloro(1,5-cyclooctadiene)platinum(II), is researched, Molecular C8H12Cl2Pt, CAS is 12080-32-9, about Room-Temperature Phosphorescent Platinum(II) Alkynyls with Microsecond Lifetimes Bearing a Strong-Field Pincer Ligand. Author is Liska, Tadeas; Swetz, Anna; Lai, Po-Ni; Zeller, Matthias; Teets, Thomas S.; Gray, Thomas G..

The use of organometallic triplet emitters in organic light emitting diodes (OLEDs) is motivated by the premise of efficient intersystem crossing leading to unit internal quantum efficiencies. However, since most devices are based on solid-state components, an inherent limitation to square-planar Pt(II) phosphors is their tendency toward aggregation-based quenching. Here, a new class of emissive, four-coordinate Pt(II) species based on the bisimidazolyl carbazolide (BIMCA) ligand is introduced, which displays highly efficient, long-lived solid-state phosphorescence at room temperature A set of four BIMCAPt Ph acetylides were synthesized that emit in the green (λmax=507-540 nm) with >60% quantum yield and millisecond lifetimes. The structures of the resulting species reveal a nonplanar structure imposed by steric clashes between BIMCA and the iodo or alkynyl co-ligand. Ground-state and photophys. characterization are presented. D. functional theory calculations indicate that the BIMCA ligand dominates the frontier orbitals along with the 1st Franck-Condon singlet and triplet excited states.

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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 Mustards-Derived Terpyridine-Platinum Complexes as Anticancer Agents: DNA Alkylation vs. Coordination, published in 2021-02-15, which mentions a compound: 12080-32-9, Name is Dichloro(1,5-cyclooctadiene)platinum(II), Molecular C8H12Cl2Pt, Name: Dichloro(1,5-cyclooctadiene)platinum(II).

The development of bifunctional platinum complexes with the ability to interact with DNA via different binding modes is of interest in anticancer metallodrug research. Therefore, we report platinum(II) terpyridine complexes to target DNA by coordination and/or through a tethered alkylating moiety. The platinum complexes were evaluated for their in vitro antiproliferative properties against the human cancer cell lines HCT116 (colorectal), SW480 (colon), NCI-H460 (non-small cell lung), and SiHa (cervix) and generally exhibited potent antiproliferative activity although lower than their resp. terpyridine ligands. 1H NMR spectroscopy and/or ESI-MS studies on the aqueous stability and reactivity with various small biomols., acting as protein and DNA model compounds, were used to establish potential modes of action for these complexes. These investigations indicated rapid binding of complex PtL3 to the biomols. through coordination to the Pt center, while PtL4 in addition alkylated 9-ethylguanine. PtL3 was investigated for its reactivity to the model protein hen egg white lysozyme (HEWL) by protein crystallog. which allowed identification of the Nδ1 atom of His15 as the binding site.

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The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 3-Bromo-4-chloronitrobenzene( cas:16588-26-4 ) is researched.Recommanded Product: 3-Bromo-4-chloronitrobenzene.Zheng, Shuyan; Yu, Chunhui; Shen, Zhengwu published the article 《Ethyl Cyanoacetate: A New Cyanating Agent for the Palladium-Catalyzed Cyanation of Aryl Halides》 about this compound( cas:16588-26-4 ) in Organic Letters. Keywords: Palladium catalyzed cyanation aryl halide Et cyanoacetate; aromatic nitrile preparation. Let’s learn more about this compound (cas:16588-26-4).

A new Pd-catalyzed cyanation reaction has been discovered using Et cyanoacetate as the cyanating reagent. A variety of electron-rich and electron-deficient aryl halides were efficiently converted into their corresponding nitriles in good to excellent yields.

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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: 16588-26-4, is researched, Molecular C6H3BrClNO2, about 4-Methoxy-N-[2-(trifluoromethyl)biphenyl-4-ylcarbamoyl]nicotinamide: A Potent and Selective Agonist of S1P1, the main research direction is methoxytrifluoromethyl biphenylyl carbamoyl nicotinamide analog preparation S1P1 agonist; Sphingosine-1-phosphate-1 receptor agonist; immunosuppression; multiple sclerosis; peripheral lymphocyte count.COA of Formula: C6H3BrClNO2.

The sphingosine-1-phosphate-1 receptor (S1P1) and its endogenous ligand sphingosine-1-phosphate (S1P) cooperatively regulate lymphocyte trafficking from the lymphatic system. Herein, we disclose 4-methoxy-N-[2-(trifluoromethyl)biphenyl-4-ylcarbamoyl]nicotinamide (8), an uncommon example of a synthetic S1P1 agonist lacking a polar headgroup, which is shown to effect dramatic reduction of circulating lymphocytes (POC = -78%) in rat 24 h after a single oral dose (1 mg/kg). The excellent potency that 8 exhibits toward S1P1 (EC50 = 0.035 μM, 96% efficacy) and the >100-fold selectivity that it displays against receptor subtypes S1P2-5 suggest that it may serve as a valuable tool to understand the clin. relevance of selective S1P1 agonism.

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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: 12080-32-9, is researched, Molecular C8H12Cl2Pt, about Ditopic dithiocarbamate ligands for the production of trinuclear species, the main research direction is ditopicdipicolyl dithiocarbamate nickel palladium platinum zinc preparation crystal structure; crystal mol structure dipicolyldithiocarbamate nickel palladium platinum zinc complex.Recommanded Product: Dichloro(1,5-cyclooctadiene)platinum(II).

Reactions of group 10 transition metals with the ditopic ligand dipicolyldithiocarbamate (DPDTC) were performed. Thus, 1:2 reactions of [Ni(CH3COO)2], [Pd(COD)Cl2] or [Pt(COD)Cl2] with DPDTC produced monomeric complexes of the type [M(κ2-SCS-DPDTC)2, M = Ni (1), Pd (2) or Pt (3)] with the dithiocarbamate ligand (DTC) coordinated in a typical chelate κ2-SCS fashion. Interestingly, the reaction of [NiCl2] with DPDTC, under similar conditions, afforded the organic compound 2-(pyridin-2-ylmethyl)imidazo[1,5-a]pyri-dine-3(2 H)-thione (4) as unique product. In order to prove the ditopic nature of the ligand DPDTC, complex [Pd(κ2-SCS-DPDTC)2] (2) was further reacted with [ZnCl2] in a 1:2 M ratio to yield the trinuclear complex [Cl2Zn(κ2-NN-DPDTC-SCS-κ2)Pd(κ2-SCS-DPDTC-NN-κ2)ZnCl2] (5). The mol. structures of all compounds were determinate by typical anal. techniques including the unequivocal determination of all structures by single crystal x-ray diffraction anal. As expected, complexes 1-3 are isostructural, and the metal centers exhibiting slightly distorted square-planar geometries. While in 5, the trinuclear nature of the complex in confirmed exhibiting a nice combination of tetrahedral-square planar-tetrahedral geometries for the Zn-Pd-Zn centers resp.

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The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Dihydropyridines. XII. Electronic structure and reactivity of monocyanopyridines and symmetric dicyanopyridines》. Authors are Kuthan, J..The article about the compound:Pyridine-3,5-dicarbonitrilecas:1195-58-0,SMILESS:N#CC1=CC(C#N)=CN=C1).Safety of Pyridine-3,5-dicarbonitrile. Through the article, more information about this compound (cas:1195-58-0) is conveyed.

cf. CA 65, 3828a. The electronic structure of 2-cyanopyridine, 3-cyanopyridine, 4-cyanopyridine, 2,6-dicyanopyridine, and 3,5-dicyanopyridine were studied by means of the simple mol. orbital theory (HMO). The reactivity of these compounds toward nucleophilic reagents is discussed with respect to possible formation of corresponding dihydro derivatives or products with transformed functional groups. Ir, N.M.R., and uv spectra of the compounds studied are compared with the calculated values for the bond orders, π-electron densities, and with the theoretical excitation energies. Bond orders and π-electron densities as calculated on the basis of HMO-approximation are correlated with analogous data obtained by the self-consistent-field method.

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Reference of Pyridine-3,5-dicarbonitrile. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about Thermodynamic Parameters of Elementary Steps for 3,5-Disubstituted 1,4-Dihydropyridines To Release Hydride Anions in Acetonitrile. Author is Zhao, Hui; Li, Yang; Zhu, Xiao-Qing.

A series of 3,5-disubstituted 1,4-dihydropyridine derivatives including the derivative with two chiral centers, 6H (R2 = CH3, CH2Ph), as a new type of organic hydride source were synthesized and characterized. The thermodn. driving forces (defined as enthalpy changes or standard redox potentials) of the 6 elementary steps for the organic hydrides to release hydride ions in acetonitrile were measured by isothermal titration calorimeter and electrochem. methods. The impacts of the substituents and functional groups bearing the N1 and C3/C5 positions on the thermodn. driving forces of the 6 elementary steps were examined and analyzed. Moreover, the results showed that the reaction mechanism between the chiral organic hydride and activated ketone (Et benzoylformate) was identified as the concerted hydride transfer pathway based on the thermodn. anal. platform. These valuable and crucial thermodn. parameters will provide a broadly beneficial impact on the applications of 3,5-disubstituted 1,4-dihydropyridine derivatives in organic synthesis and pharmaceutical chem.

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