Author: Jessica.F

DFT Study of the Energetic and Noncovalent Interactions between Imidazolium Ionic Liquids and Hydrofluoric Acid was written by Velarde, Marco V.;Gallo, Marco;Alonso, P. A.;Miranda, A. D.;Dominguez, J. M.. And the article was included in Journal of Physical Chemistry B in 2015.Application of 915358-85-9 This article mentions the following:

In this work, we evaluated the energetic interactions between imidazolium ionic liquids (ILs) and hydrofluoric acid, as well as the cation-anion interactions in ILs. We used DFT calculations that include dispersion corrections employing the PBE and M06 functionals. We tested 22 ILs, including [C₄MIM][PF₆], [C₄MIM][NTf₂], and [C₄MIM][CH₃COO], obtaining interaction energies in the range of -27 to -13 kcal/mol with the PBE functional. The NCI (noncovalent interaction) index developed by Yang and collaborators also was used for mapping the key noncovalent interactions (hydrogen bonds, van der Waals, and steric repulsions) between the anions and cations of ILs and also for interactions of ILs with hydrofluoric acid (HF). The results obtained show that the anions have a stronger effect with respect to cations in their capacity for interacting with hydrofluoric acid, and the strongest interaction energies occur in systems where the key noncovalent interactions are mainly hydrogen bonds. The [C₄MIM][PF₆], [C₄MIM][NTf₂], and [C₄MIM][BF₄] ionic liquids displayed the weakest cation-anion interactions. In the experiment, the researchers used many compounds, for example, 1-Butyl-3-vinyl-1H-imidazol-3-ium hexafluorophosphate(V) (cas: 915358-85-9Application of 915358-85-9).

1-Butyl-3-vinyl-1H-imidazol-3-ium hexafluorophosphate(V) (cas: 915358-85-9) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Application of 915358-85-9

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

The preparation of some heteroaromatic and aromatic aldehydes was written by Katritzky, Alan R.;He, Hai-Ying;Long, Qiuhe;Cui, Xilin;Level, Julian;Wilcox, Allan L.. And the article was included in ARKIVOC [online computer file] in 2000.Name: 1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde This article mentions the following:

Heteroaromatic α- and β-carboxaldehydes were prepared by the formylation with DMF of α-lithio benzofuran, benzothiophene, N-methylbenzimidazole and 10-methylphenothiazine obtained by direct lithiation and β-lithio compounds from lithium-bromine exchange. Dialkoxybenzaldehydes were prepared by the formylation of dialkoxybenzenes with hexamethylenetetramine (HMTA) or by the alkylation of dihydroxybenzaldehydes with alkyl bromides or iodides. In the experiment, the researchers used many compounds, for example, 1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4Name: 1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde).

1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole has been usedin the lysis, wash and elution buffer for the purification of histidine tagged Sonic Hedgehog(shh-N) protein, in elution buffer in stepwise gradient for the purification of histidine tagged aldo keto reductases using nickel affinity chromatography, as a component of homogenization buffer for the purification of phagosomal compartments from dendritic cells.Name: 1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Silica-immobilized ionic liquid Bronsted acids as highly effective heterogeneous catalysts for the isomerization of n-heptane and n-octane was written by Dhar, Abhishek;Siva Kumar, Nadavala;Khimani, Mehul;Al-Fatesh, Ahmed S.;Ibrahim, Ahmed A.;Fakeeha, Anis H.;Patel, Hiren;Vekariya, Rohit L.. And the article was included in RSC Advances in 2020.Quality Control of 1-Methylbenzimidazole This article mentions the following:

Metal-free imidazolium-based ionic liquid (IL) Bronsted acids 1-Me imidazolium hydrogen sulfate [HMIM]HSO₄ and 1-Me benzimidazolium hydrogen sulfate [HMBIM]HSO₄ were synthesized. Their physicochem. properties were investigated using spectroscopic and thermal techniques, including UV-Vis, FT-IR, ¹H NMR, ¹³C-NMR, mass spectrometry, and TGA. The ILs were immobilized on mesoporous silica gel and characterized by FT-IR spectroscopy, SEM, Brunauer-Emmett-Teller anal., ammonia temperature-programmed desorption, and thermogravimetric anal. [HMIM]HSO₄@silica and [HMBIM]HSO₄@silica have been successfully applied as promising replacements for conventional catalysts for alkane isomerization reactions at room temperature Isomerization of n-heptane and n-octane was achieved with both catalysts. In addition to promoting the isomerization of n-heptane and n-octane (a quintessential reaction for petroleum refineries), these immobilized catalysts are non-hazardous and save energy. In the experiment, the researchers used many compounds, for example, 1-Methylbenzimidazole (cas: 1632-83-3Quality Control of 1-Methylbenzimidazole).

1-Methylbenzimidazole (cas: 1632-83-3) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Imidazole is incorporated into many important biological compounds. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Histidine is present in many proteins and enzymes, e.g. by binding metal cofactors, as seen in hemoglobin.Quality Control of 1-Methylbenzimidazole

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

An approach to H₂S removal from light crude oils using synthetic scavengers based on long chain alkylated ionic was written by Pasbana, Iiguids A. A.;Beigia, A. A. Miran;Hazrati, N.. And the article was included in Afinidad in 2020.Electric Literature of C18H31F6N3O4S2 This article mentions the following:

In this research, the effect of imidazolium based ionic liquids as scavengers on reducing and minimizing the amount of hydrogen sulfide in Iranian crude oils has been studied. To improve the quality of crude oil and increasing the value added of producing and exporting of crude oil, firstly, cold stripping was performed and effective parameters of process on the efficiency was investigated. In the next step, four imidazolium-based ionic liquid samples, were synthesized and their effects on reduction of H₂S from four samples of Iranian light crude oils were tested. The design of the experiments and the results of the study were done using the software Minitab 14. For this purpose, the effect of the parameters of the ratio of scavenger concentration, temperature and contact time with crude oil on the reduction of H₂S was studied. The results of the study show that ionic liquid scavenger yields a better efficiency; with optimal conditions (concentration of 1200 ppm, temperature of 45° C in 20 min of time) H₂S reduces in crude oil from 550 to less than 15 ppm. In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Electric Literature of C18H31F6N3O4S2).

3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. This ring system is present in important biological building blocks, such as histidine and the related hormone histamine.Electric Literature of C18H31F6N3O4S2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Studies of imidazo[1,2-a]benzimidazoles 32. Synthesis and properties of 2,3-dihydroimidazo- and 2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazol-9(10)-ylacetic acids was written by Anisimova, V. A.;Tolpygin, I. E.;Askalepova, O. I.. And the article was included in Chemistry of Heterocyclic Compounds (New York, NY, United States) in 2014.Application In Synthesis of 2,3-Dihydro-1H-benzo[d]imidazo[1,2-a]imidazole This article mentions the following:

Reaction of unsubstituted 2,9-dihydro-3H-imidazo- and 2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazoles with haloacetates afforded the corresponding hetaryl-9(10)-acetates. Subsequent base and acid hydrolysis of these esters yielded the corresponding acids. The zwitterionic structure of the latter was proved. They were also prepared by direct alkylation of unsubstituted N-heterocycles using ClCH₂CO₂Na or by hydrolysis of the resp. acetonitriles. The synthesized esters readily underwent aminolysis and hydrazinolysis. In the experiment, the researchers used many compounds, for example, 2,3-Dihydro-1H-benzo[d]imidazo[1,2-a]imidazole (cas: 24134-26-7Application In Synthesis of 2,3-Dihydro-1H-benzo[d]imidazo[1,2-a]imidazole).

2,3-Dihydro-1H-benzo[d]imidazo[1,2-a]imidazole (cas: 24134-26-7) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Application In Synthesis of 2,3-Dihydro-1H-benzo[d]imidazo[1,2-a]imidazole

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Catalytic asymmetric cycloaddition of CO₂ to epoxides via chiral bifunctional ionic liquids was written by Duan, Shuhui;Jing, Xinyao;Li, Dandan;Jing, Huanwang. And the article was included in Journal of Molecular Catalysis A: Chemical in 2016.Synthetic Route of C11H20N2 This article mentions the following:

A series of new chiral ionic liquid catalysts composed of the N,N’-bis(salicyclidene) cyclohexene diaminatocobalt and an imidazolium salt were designed, prepared and applied for the chiral cyclic carbonate synthesis from racemic epoxides and carbon dioxide. All reactions exhibit good enantioselectivity for the chiral cyclic carbonate without polycarbonate and other byproducts. The order of The order of catalytic activity toward the axial anions is OAc^– > CF₃CO^–₂ > CCl₃CO^–₂ > OTs^– and the order of enantioselectivity is OTs^– > OAc^– > CCl₃CO^–₂ > CF₃CO^–₂. In the experiment, the researchers used many compounds, for example, 1-Octyl-1H-imidazole (cas: 21252-69-7Synthetic Route of C11H20N2).

1-Octyl-1H-imidazole (cas: 21252-69-7) belongs to imidazole derivatives. The solubility of imidazoles in ethers is lower than that in alcohols and decreases with increasing chain length of the ethers . In contrast, the solubility of benzimidazoles in alcohols (C3–C6) is higher than in water and generally decreases with a Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.Synthetic Route of C11H20N2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Vertically-expanded imidazo[1,2-a]pyridines and imidazo[1,5-a]pyridine via dehydrogenative coupling was written by Firmansyah, Dikhi;Banasiewicz, Marzena;Gryko, Daniel T.. And the article was included in Organic & Biomolecular Chemistry in 2015.Synthetic Route of C7H5BrN2 This article mentions the following:

The anion-radical coupling of structurally diverse series of aromatic compounds possessing biaryl linkages led to seven fused, polycyclic heterocycles e. g., I, in reasonable yields. The yield of the key step (K, toluene, O₂) depends on both electronic and steric factors. The whole strategy consists of just two steps starting from an unsubstituted imidazo[1,2-a]pyridine, giving target compounds in an overall yield of 4-34%. The same strategy also works for derivatives of imidazo[1,5-a]pyridine. A new process has been discovered for such vertically-expanded imidazo[1,2-a]pyridines, consisting of a sequential Diels-Alder reaction followed by a retro-Diels-Alder reaction. The optical properties of the library of π-expanded imidazo[1,2-a]pyridines were for the first time fully characterized, showing that fluorescence quantum yields are significantly lower than for the singly-linked compounds In the experiment, the researchers used many compounds, for example, 5-Bromoimidazo[1,2-a]pyridine (cas: 69214-09-1Synthetic Route of C7H5BrN2).

5-Bromoimidazo[1,2-a]pyridine (cas: 69214-09-1) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Synthetic Route of C7H5BrN2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Host-Guest Interactions between Candesartan and Its Prodrug Candesartan Cilexetil in Complex with 2-Hydroxypropyl-β-cyclodextrin: On the Biological Potency for Angiotensin II Antagonism was written by Ntountaniotis, Dimitrios;Andreadelis, Ioannis;Kellici, Tahsin F.;Karageorgos, Vlasios;Leonis, Georgios;Christodoulou, Eirini;Kiriakidi, Sofia;Becker-Baldus, Johanna;Stylos, Evgenios K.;Chatziathanasiadou, Maria V.;Chatzigiannis, Christos M.;Damalas, Dimitrios E.;Aksoydan, Busecan;Javornik, Uros;Valsami, Georgia;Glaubitz, Clemens;Durdagi, Serdar;Thomaidis, Nikolaos S.;Kolocouris, Antonios;Plavec, Janez;Tzakos, Andreas G.;Liapakis, George;Mavromoustakos, Thomas. And the article was included in Molecular Pharmaceutics in 2019.Computed Properties of C33H34N6O6 This article mentions the following:

Renin-angiotensin aldosterone system inhibitors are for a long time extensively used for the treatment of cardiovascular and renal diseases. AT1 receptor blockers (ARBs or sartans) act as antihypertensive drugs by blocking the octapeptide hormone Angiotensin II to stimulate AT1 receptors. The antihypertensive drug candesartan (CAN) is the active metabolite of candesartan cilexetil (Atacand, CC). Complexes of candesartan and candesartan cilexetil with 2-hydroxylpropyl-β-cyclodextrin (2-HP-β-CD) were characterized using high-resolution electrospray ionization mass spectrometry and solid state ¹³C cross-polarization/magic angle spinning NMR (CP/MAS NMR) spectroscopy. The ¹³C CP/MAS results showed broad peaks especially in the aromatic region, thus confirming the strong interactions between cyclodextrin and drugs. This exptl. evidence was in accordance with mol. dynamics simulations and quantum mech. calculations The synthesized and characterized complexes were evaluated biol. in vitro. It was shown that as a result of CAN’s complexation, CAN exerts higher antagonistic activity than CC. Therefore, a formulation of CC with 2-HP-β-CD is not indicated, while the formulation with CAN is promising and needs further investigation. This intriguing result is justified by the binding free energy calculations, which predicted efficient CC binding to 2-HP-β-CD, and thus, the mol.’s availability for release and action on the target is diminished. In contrast, CAN binding was not favored, and this may allow easy release for the drug to exert its bioactivity. In the experiment, the researchers used many compounds, for example, 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5Computed Properties of C33H34N6O6).

1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5) belongs to imidazole derivatives. Imidazole derivatives generally have good solubility in protic solvents. Simple imidazole derivatives, such as 1H-imidazole, 2-methyl-1H-imidazole, and 1,2-dimethylimidazole, have very high solubility in water. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Computed Properties of C33H34N6O6

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Preparation and physicochemical study of copper(II) and nickel(II) chelates with aroylhydrazones of 1-methyl-2-acylbenzimidazole was written by Lukov, V. V.;Abramova, N. A.;Kogan, V. A.;Anisimova, V. A.;Starikova, A. G.;Bondarenko, G. I.. And the article was included in Zhurnal Neorganicheskoi Khimii in 1988.SDS of cas: 3012-80-4 This article mentions the following:

I (R = H, Me; R¹ = H, p-MeO, m-NO₂, p-Me₂N) was prepared from the corresponding 1-methyl-2-acylbenzimidazole and H₂NNHC(O)C₆H₄R¹. M(OAc)₂ (M = Cu, Ni) reacted with I (HL) to give ML₂. CuX₂ reacted with I to give CuLX (X = Cl, R = H, R¹ = H, m-NO₂, p-NMe₂; X = Cl, Br, R = Me, R¹ = p-OMe). The complexes were characterized by IR spectra and magnetic moment measurements. NiL₂ were characterized by electronic spectra and several CuL₂ by ESR. In CuL₂, L^– are bidentate coordinating through the hydrazone N and O atoms. In NiL₂ and in CuLX, L^– are tridentate, coordinating via the imidazole N, hydrazone N and O atoms. In the experiment, the researchers used many compounds, for example, 1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4SDS of cas: 3012-80-4).

1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4) belongs to imidazole derivatives. Imidazole derivatives generally have good solubility in protic solvents. Simple imidazole derivatives, such as 1H-imidazole, 2-methyl-1H-imidazole, and 1,2-dimethylimidazole, have very high solubility in water. Imidazole is incorporated into many important biological compounds. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Histidine is present in many proteins and enzymes, e.g. by binding metal cofactors, as seen in hemoglobin.SDS of cas: 3012-80-4

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Lewis Acid Induced Toggle from Ir(II) to Ir(IV) Pathways in Photocatalytic Reactions: Synthesis of Thiomorpholines and Thiazepanes from Aldehydes and SLAP Reagents was written by Hsieh, Sheng-Ying;Bode, Jeffrey W.. And the article was included in ACS Central Science in 2017.Category: imidazoles-derivatives This article mentions the following:

The authors report that the inclusion of Lewis acids in photocatalytic reactions of organosilanes allows access to a distinct reaction pathway featuring an Ir(III)^*/Ir(IV) couple instead of the previously employed Ir(III)^*/Ir(II) pathway, enabling the transformation of aromatic and aliphatic aldehydes to thiomorpholines and thiazepanes. The role of the Lewis acid in accepting an electron-either directly or via coordination to an imine-can be extended to other classes of photocatalysts and transformations, including oxidative cyclizations. The combination of light induced reactions and Lewis acids therefore promises access to new pathways and transformations that are not viable using the photocatalysts alone. In the experiment, the researchers used many compounds, for example, 1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4Category: imidazoles-derivatives).

1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Imidazole is incorporated into many important biological compounds. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Histidine is present in many proteins and enzymes, e.g. by binding metal cofactors, as seen in hemoglobin.Category: imidazoles-derivatives

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem