Tag: M.W=100-200

Related Products of 4553-62-2. 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. Compound: 2-Methylglutaronitrile, is researched, Molecular C6H8N2, CAS is 4553-62-2, about Toward New Solvents for EDLCs: From Computational Screening to Electrochemical Validation.

The development of innovative electrolytes is a key aspect of improving electrochem. double layer capacitors (EDLCs). New solvents, new conducting salts as well as new ionic liquids need to be considered. To avoid time-consuming “”trial and error”” experiments, it is desirable to “”rationalize”” this search for new materials. An important step in this direction is the systematic application of computational screening approaches. Via the fast prediction of the properties of a large number of compounds, for instance all reasonable candidates within a given compound class, such approaches should allow to identify of the most promising candidates for subsequent experiments In this work we consider the toy system of all reasonable nitrile solvents up to 12 heavy atoms. To investigate if our recently proposed computational screening strategy is a feasible tool for the purpose of rationalizing the search for new EDLC electrolyte materials, we correlate-in the case of EDLCs for the first time-computational screening results with exptl. findings. For this, experiments are performed on those compounds for which exptl. data is not available from the literature. We find that our screening approach is well suited to pick good candidates out of the set of all reasonable nitriles, comprising almost 5000 compounds

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Reference:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

COA of Formula: C3H7ClO2. 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. Compound: (2S)-(+)-3-Chloropropane-1,2-diol, is researched, Molecular C3H7ClO2, CAS is 60827-45-4, about Novel S1P1 Receptor Agonists – Part 2: From Bicyclo[3.1.0]hexane-Fused Thiophenes to Isobutyl Substituted Thiophenes.

Previously, we reported on the discovery of a novel series of bicyclo[3.1.0]hexane fused thiophene derivatives that serve as potent and selective S1P1 receptor agonists. Here, we discuss our efforts to simplify the bicyclohexane fused thiophene head. In a first step the bicyclohexane moiety could be replaced by a simpler, less rigid cyclohexane ring without compromising the S1P receptor affinity profile of these novel compounds In a second step, the thiophene head was simplified even further by replacing the cyclohexane ring with an iso-Bu group attached either to position 4 or position 5 of the thiophene. These structurally much simpler headgroups again furnished potent and selective S1P1 agonists (e.g., 87), which efficiently and dose dependently reduced the number of circulating lymphocytes upon oral administration to male Wistar rats. For several compounds discussed in this report lymphatic transport is an important route of absorption that may offer opportunities for a tissue targeted approach with minimal plasma exposure.

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Reference:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

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: 75732-01-3, is researched, Molecular C9H11Cu, about Structural Snapshots of a Flexible Cu2P2 Core that Accommodates the Oxidation States CuICuI, Cu1.5Cu1.5, and CuIICuII, the main research direction is copper phosphido dinuclear preparation structure electrochem oxidation luminescence; crystal structure copper dinuclear phosphinophenylphosphido complex.Formula: C9H11Cu.

The phosphido-bridged dicopper(I) complex {(PPP)Cu}2 was synthesized and structurally characterized ([PPP]- = bis(2-diisopropylphosphinophenyl)phosphide). Cyclic voltammetry of {(PPP)Cu}2 in THF shows fully reversible oxidations at -1.02 V (Cu1.5Cu1.5/CuICuI) and -0.423 V (CuIICuII/Cu1.5Cu1.5). Chem. oxidation of {(PPP)Cu}2 by one electron yields the class III mixed-valence species [{(PPP)Cu}2]+ (EPR, UV-visible). Structural data establish an unexpectedly large change (0.538 Å) in the Cu···Cu distance upon oxidation state. Oxidation of {(PPP)Cu}2 by two electrons yields the dication [{(PPP)Cu}2]2+, an antiferromagnetically coupled dicopper(II) complex. Maintenance of a pseudotetrahedral geometry that is midway between a square plane and an ideal tetrahedron at the copper centers, along with a high degree of flexibility at the phosphide hinges, allows for efficient access to CuICuI, Cu1.5Cu1.5, and CuIICuII redox states without the need for ligand exchange, substitution, or redistribution processes.

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Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Product Details of 75732-01-3. 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: Mesitylcopper(I), is researched, Molecular C9H11Cu, CAS is 75732-01-3, about Volatile copper and barium-copper alkoxides. Crystal structure of a tricoordinate copper(II) complex, Ba(Cu[OCMe(CF3)2]3)2. Author is Purdy, Andrew P.; George, Clifford F..

Volatile (sublimes 70-90° in vacuo) Ba{Cu[OCMe(CF3)2]3}2 (I) was synthesized from a reaction between CuCl2 and Ba[OCMe(CF3)2]2 in Et2O or THF. I crystallizes as monoclinic, space group C2/c, a 23.843(12), b 18.324(8), c 10.998(6) Å, β 116.97°, Z = 4, R = 0.064, Rw = 0.080. The Cu(II) centers are 3-coordinate and planar, with Cu-O distances of 1.889(6), 1.878(7), and 1.781(7) Å, and the Ba-O distances are 2.636(8) and 2.644(6) Å. Ba2+ is coordinated to 8 F- with Ba-F distances 2.940(8)-3.14(1) Å. All the O and F atoms coordinated to Ba are on the same 2 Cu[OCMe(CF3)2]3- fragments. An extremely volatile (transports in vacuo below room temperature) Cu4(OC(CF3)3)4 (II) and its etherates were synthesized from a reaction between CuCl2 and Ba[OC(CF3)3]2 in Et2O. The elemental anal. of II was consistent with the formula Cu4[OC(CF3)3]7 but that could not be confirmed by other method. [CuOC(CF3)3]n (sublimes 40-50°) was synthesized from mesitylcopper and HOC(CF3)3.

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Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

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: 2-Methylglutaronitrile, is researched, Molecular C6H8N2, CAS is 4553-62-2, about New solvent for aromatics separation.HPLC of Formula: 4553-62-2.

1,3-Dicyanobutane (derived from acrylonitrile) has a higher capacity for light aromatic hydrocarbons in liquid-liquid extraction than does sulfolane. As a solvent in extractive distillation its low volatility, high thermal stability, low f.p. and high selectivity are useful. Equilibrium data and multistage extractions of a typical light catalytic reformate are reported. A light counter-solvent is effective, especially when followed by extractive distillation A combination of methods gives high purity aromatics or improved octane gasoline. A flow diagram is given for continuous cyclic operation to sep. reformate and recover the solvent.

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Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 2-Methylglutaronitrile( cas:4553-62-2 ) is researched.Synthetic Route of C6H8N2.Fallon, R. D.; Stieglitz, B.; Turner, I. Jr. published the article 《A Pseudomonas putida capable of stereoselective hydrolysis of nitriles》 about this compound( cas:4553-62-2 ) in Applied Microbiology and Biotechnology. Keywords: stereoselective nitrile hydratase amide Pseudomonas; nitrilase stereoselective Pseudomonas. Let’s learn more about this compound (cas:4553-62-2).

P. putida NRRL-18668 contains a nitrile hydratase capable of stereoselective hydrolysis of 2-(4-chlorophenyl)-3-methylbutyronitrile at >90% enantiomeric excess (ee) to the (S)-amide. This soil isolate was recovered from enrichments using (R,S)-2-methylglutaronitrile as the sole nitrogen source. Enzyme expression is constitutive and does not show a high level of catabolite repression. The organism is capable of growth on a wide variety of aliphatic mono- and dinitrile compounds The hydrolysis activity on propionitrile is ∼10.3 μmol/h-mg wet cells. The enzyme in cell-free preparations is inhibited by a number of heavy metals, phenylhydrazine, and cyanide. Substrate specificity is broad, with highest rates shown on C4 and C5 aliphatic mononitriles. The strain appears somewhat unusual in its dependence on Co supplementation for maximum enzyme activity and the ability to hydrolyze some aromatic nitriles. This strain is also capable of a 2-step hydrolysis of 2-(4-isobutylphenyl)-propionitrile and 2-(6-methoxy-2-naphthyl)-propionitrile to the (S, with stereoselectivity residing primarily in the aliphatic amidase. This appears to be the 1st description of a stereoselective nitrile hydratase from a gram-neg. organism.

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Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

COA of Formula: C6H8N2. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 2-Methylglutaronitrile, is researched, Molecular C6H8N2, CAS is 4553-62-2, about Regioselective biocatalytic hydrolysis of (E,Z)-2-methyl-2-butenenitrile for production of (E)-2-methyl-2-butenoic acid. Author is Hann, Eugenia C.; Sigmund, Amy E.; Fager, Susan K.; Cooling, Frederick B.; Gavagan, John E.; Bramucci, Michael G.; Chauhan, Sarita; Payne, Mark S.; DiCosimo, Robert.

Acidovorax facilis 72W nitrilase catalyzed the regioselective hydrolysis of (E,Z)-2-methyl-2-butenenitrile, producing only (E)-2-methyl-2-butenoic acid with no detectable conversion of (Z)-2-methyl-2-butenenitrile. (E)-2-Methyl-2-butenoic acid, produced in aqueous solution as the ammonium salt, was readily separated from (Z)-2-methyl-2-butenenitrile, and isolated in high yield and purity. The combination of nitrile hydratase and amidase activities of several Comamonas testosteroni strains were also highly regioselective for the production of (E)-2-methyl-2-butenoic acid from (E,Z)-2-methyl-2-butenenitrile.

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Reference:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Name: (2S)-(+)-3-Chloropropane-1,2-diol. 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: (2S)-(+)-3-Chloropropane-1,2-diol, is researched, Molecular C3H7ClO2, CAS is 60827-45-4, about Asymmetric hydrolysis of esters by biochemical methods. Part III. Asymmetric hydrolysis of (±)-1,2-diacetoxy-3-chloropropane and its related compounds with lipase. Synthesis of optically pure (S)-propranolol. Author is Iriuchijima, Shinobu; Kojima, Natsuko.

Asym. hydrolysis of (±)-1,2-diacetoxy-3-chloropropane (I) using lipoprotein lipase gave (S)-I of 90% enantiomeric excess (e.e.). Reactions of (S)-I with phenols in an alk. condition yielded the corresponding (S)-3-aryloxy-1,2-propranediols. (S)-Propranolol was prepared from (S)-3-(1-naphthoxy)-1,2-propanediol. Hydrolysis of (±)-1,2-diacetoxy-3-bromopropane (II) and (±)-1,2-diacetoxyethylbenzene (III) with the lipase afforded (S)-II of 77% e.e. and (R)-III of 73% e.e., resp.

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Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

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, Polyhedron called LCu(μ-X)2CuL compounds: An induced cuprophilic interaction, Author is Chen, Peter E.; McNeely, James; Lum, June S.; Gardner, Evan J.; Phillips, Val; Golen, James A.; Rheingold, Arnold L.; Doerrer, Linda H., which mentions a compound: 75732-01-3, SMILESS is [Cu]C1=C(C)C=C(C)C=C1C, Molecular C9H11Cu, Related Products of 75732-01-3.

A trio of dimeric copper(I) complexes of the formula [(Ph3P)Cu(μ-X)2Cu(PPh3)] (X = OC6F5, 1, OC4F9, 2, OCPh(CF3)2, 3) were prepared and characterized by X-ray crystallog., elemental anal., and NMR spectroscopy (1H, 13C, 19F, 31P), as was the monomeric [(cy3P)Cu(OC4F9)] (cy = cyclohexyl, 4). Solution conductivity studies demonstrate that all three new dinuclear compounds, as well as the known [(Ph3P)Cu(μ-OC4H9)2Cu(PPh3)], 2-H, are neutral species in solution and do not rearrange into ion pairs. The fold angle (β) varies among these four dimers and the Cu(I)···Cu(I) distance in the structure of 2, 2.8315(5) Å, is cuprophilic. The Cu(I)···Cu(I) distances for 1, 2-H, and 3 are 3.0533(5), 2.890(2), and 3.0169(6) Å resp. D. functional theory (DFT) calculations were performed on 1, 2, 3, and 2-H, as well as the hypothetical 1-H, and several related models. Five PMe3 models, 1(Me), 1-H(Me), 2(Me), 2-H(Me), and 3(Me) were also studied as well as five monomers [(Me3P)CuX] 1-mon, 1-H(mon), 2-mon, 2-H(mon), and 3-mon to understand the electronic reasons for folding in this group of compounds A Natural Energy Decomposition Anal. (NEDA) indicates that electrostatic stabilizations are the dominant factor governing the strength of interaction between monomeric fragments in 1(Me)-3(Me). NBO anal. reveals that 1(Me) and 1-H(Me) do not display any cuprophilic interactions. The folding angle observed in 2(Me), 2-H(Me), and 3(Me), which is correlated with an increased delocalization from the oxygen 2pz lone pairs, brings the metal centers into sufficient propinquity to have weak Cu···Cu orbital interactions. Weak luminescence behavior at room-temperature is also consistent with these assignments.

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Reference:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Safety of Mesitylcopper(I). The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Mesitylcopper(I), is researched, Molecular C9H11Cu, CAS is 75732-01-3, about Copper(I)-Catalyzed Enantioselective Addition of Enynes to Ketones. Author is Wei, Xiao-Feng; Xie, Xiao-Wei; Shimizu, Yohei; Kanai, Motomu.

A copper(I)-catalyzed enantioselective addition of enynes to ketones was developed. The method allows facile construction of enantiomerically enriched tertiary alcs. using skipped enynes as stable hydrocarbon pronucleophiles. The combination of a soft copper(I)-conjugated Bronsted base catalyst with a chiral diphosphine ligand, (S,S)-Ph-BPE, enabled chemoselective deprotonation of the skipped enynes in the presence of ketones bearing intrinsically more acidic α-protons. The catalytically generated chiral allylcopper species enantio-, diastereo-, regio-, and chemoselectively reacted with ketones, thereby demonstrating excellent substrate generality with functional group tolerance. The skipped enyne moieties of the pronucleophiles were exclusively converted to cis-conjugated enynes, which will eventually allow for further versatile transformations.

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Reference:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com