Day: April 15, 2022

Product Details of 144230-52-4. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 4,4-Difluoropiperidine hydrochloride, is researched, Molecular C5H10ClF2N, CAS is 144230-52-4, about Discovery of CRBN E3 Ligase Modulator CC-92480 for the Treatment of Relapsed and Refractory Multiple Myeloma. Author is Hansen, Joshua D.; Correa, Matthew; Nagy, Mark A.; Alexander, Matt; Plantevin, Veronique; Grant, Virginia; Whitefield, Brandon; Huang, Dehua; Kercher, Timothy; Harris, Roy; Narla, Rama Krishna; Leisten, Jim; Tang, Yang; Moghaddam, Mehran; Ebinger, Katalin; Piccotti, Joseph; Havens, Courtney G.; Cathers, Brian; Carmichael, James; Daniel, Thomas; Vessey, Rupert; Hamann, Lawrence G.; Leftheris, Katerina; Mendy, Derek; Baculi, Frans; LeBrun, Laurie A.; Khambatta, Gody; Lopez-Girona, Antonia.

Many patients with multiple myeloma (MM) initially respond to treatment with modern combination regimens including immunomodulatory agents (lenalidomide and pomalidomide) and proteasome inhibitors. However, some patients lack an initial response to therapy (i.e., are refractory), and although the mean survival of MM patients has more than doubled in recent years, most patients will eventually relapse. To address this need, we explored the potential of novel cereblon E3 ligase modulators (CELMoDs) for the treatment of patients with relapsed or refractory multiple myeloma (RRMM). We found that optimization beyond potency of degradation, including degradation efficiency and kinetics, could provide efficacy in a lenalidomide-resistant setting. Guided by both phenotypic and protein degradation data, we describe a series of CELMoDs for the treatment of RRMM, culminating in the discovery of CC-92480, a novel protein degrader and the first CELMoD to enter clin. development that was specifically designed for efficient and rapid protein degradation kinetics.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Cyclopentyl and cyclohexyl acrylates》. Authors are Ipatov, A. V..The article about the compound:2,3-Dibromopropionic acidcas:600-05-5,SMILESS:O=C(O)C(Br)CBr).Quality Control of 2,3-Dibromopropionic acid. Through the article, more information about this compound (cas:600-05-5) is conveyed.

Cyclopentanol and cyclohexanol were esterified by BrCH2CHBrCO2H in Et2O with cooling and saturation of the mixture with HCl (yields, etc., not stated); cyclopentyl α,β-dibromopropionate, b65 178-80°, b749 236-9°, d420 1.5305, nD20 1.5049; cyclohexyl α,β-dibromopropionate, b65 193-4°, b749 243-5°, d420 1.5602, nD20 1.5055. The esters were treated with Zn and dilute H2SO4 with heating on a steam bath and distilled after drying to yield the corresponding acrylic esters: cyclopentyl, b750 166-70°, d420 1.0230, nD20 1.4653; cyclohexyl, b750 182-4°, d420 1.0275, nD20 1.4673.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

Electric Literature of C3F9FeO9S3. 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: Iron(III) trifluoromethanesulfonate, is researched, Molecular C3F9FeO9S3, CAS is 63295-48-7, about Crystal structure of tetrakis(tetrahydrofuran-κ O)bis(trifluoromethanesulfonato- κ O)iron(II). Author is Riemersma, Charl F.; Monkcom, Emily C.; Klein Gebbink, Robertus J. M.; Lutz, Martin.

The title compound, [Fe(CF3SO3)2(C4H8O)4], is octahedral with two trifluoromethanesulfonate ligands in trans positions and four tetrahydrofurane mols. in the equatorial plane. By the conformation of the ligands the complex is chiral in the crystal packing. The compound crystallizes in the Sohncke space group P212121 and is enantiomerically pure. The packing of the mols. is determined by weak C-H…O hydrogen bonds. The crystal studied was refined as a two-component inversion twin.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

Recommanded Product: 2,3-Dibromopropionic acid. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 2,3-Dibromopropionic acid, is researched, Molecular C3H4Br2O2, CAS is 600-05-5, about NMR quantum computing: Applying theoretical methods to designing enhanced systems. Author is Mawhinney, Robert C.; Schreckenbach, Georg.

D. functional theory results for chem. shifts and spin-spin coupling constants are presented for compounds currently used in NMR quantum computing experiments Specific design criteria were examined and numerical guidelines were assessed. Using a field strength of 7.0 T, protons require a coupling constant of 4 Hz with a chem. shift separation of 0.3 ppm, whereas carbon needs a coupling constant of 25 Hz for a chem. shift difference of 10 ppm, based on the minimal coupling approximation Using these guidelines, 2,3-dibromothiophene is limited to only two qubits; the three qubit system bromotrifluoroethene could be expanded to five qubits and the three qubit system 2,3-dibromopropanoic acid could also be used as a six qubit system. An examination of substituent effects showed that judiciously choosing specific groups could increase the number of available qubits by removing rotational degeneracies in addition to introducing specific conformational preferences that could increase (or decrease) the magnitude of the couplings. The introduction of one site of unsaturation can lead to a marked improvement in spectroscopic properties, even increasing the number of active nuclei.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 63295-48-7, is researched, SMILESS is O=S(C(F)(F)F)([O-])=O.O=S(C(F)(F)F)([O-])=O.O=S(C(F)(F)F)([O-])=O.[Fe+3], Molecular C3F9FeO9S3Journal, Tetrahedron called Remarkable effect of lithium salts in Friedel-Crafts acylation of 2-methoxynaphthalene catalyzed by metal triflates, Author is Kobayashi, S.; Komoto, I., the main research direction is Friedel Crafts acylation methoxynaphthalene antimony gallium triflate.COA of Formula: C3F9FeO9S3.

In the presence of a catalytic amount of a metal triflate such as Sb(OTf)3 or Ga(OTf)3, 2-methoxynaphthalene reacted with acetic anhydride in nitromethane-lithium perchlorate to afford 2-acetyl-6-methoxynaphthalene, a well-known intermediate for the synthesis of naproxen, in a high yield.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

Related Products of 175136-62-6. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Tris(3,5-bis(trifluoromethyl)phenyl)phosphine, is researched, Molecular C24H9F18P, CAS is 175136-62-6, about Cobalt-Catalyzed Intramolecular Alkyne/Benzocyclobutenone Coupling: C-C Bond Cleavage via a Tetrahedral Dicobalt Intermediate. Author is Zhu, Zixi; Li, Xinghan; Chen, Sicong; Chen, Peng-hao; Billett, Brent A.; Huang, Zhongxing; Dong, Guangbin.

A Co(0)-catalyzed intramol. alkyne/benzocyclobutenone coupling through C-C cleavage of benzocyclobutenones is described. Co2(CO)8/P[3,5-(CF3)2C6H3]3 was discovered to be an effective metal/ligand combination, which exhibits complementary catalytic activity to the previously established rhodium catalyst. In particular, the C8-substituted substrates failed in the Rh system, but succeeded with the Co catalysis. Exptl. and computational studies show that the initially formed tetrahedral dicobalt-alkyne complex undergoes C1-C2 activation via oxidative addition with Co(0), followed by migratory insertion and reductive elimination to give the β-naphthol products.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Some reactions with derivatives of α-keto acids and α-keto esters》. Authors are Seifert, P.; Vogel, E.; Rossi, A.; Schinz, H..The article about the compound:2,3-Dibromopropionic acidcas:600-05-5,SMILESS:O=C(O)C(Br)CBr).Reference of 2,3-Dibromopropionic acid. Through the article, more information about this compound (cas:600-05-5) is conveyed.

A. Reaction of enolic derivatives of α-keto acids with SOCl2. α-Keto acids and their acetals cannot be converted to chlorides with SOCl2 (I) since they lose CO; however, enolic acetates and ethers of α-keto acids react normally with I. MeCOCO2H (10 g.) with 20 cc. Ac2O at 120° for 2 h. gave 30% of the enol acetate, b0.02 96-104°, which in Et2O with a large excess of I gave 62% of the chloride, b15 87-8°. To this in Et2O was added 2 mols. PhNH2 (II) in portions with cooling, giving CH2:C(OAc)CONHPh, m. 116-16.5°. In contrast to its higher homologs, the enol Me ether of MeCOCO2H could not be prepared by the method of Pfister, Robinson, and Tishler (C.A. 40, 1142.1), since BrCH2CHBrCO2H with KOH in MeOH gave not CH2:C(OMe)CO2H but 80% CH2:CBrCO2H, m. 68°. This, refluxed 10 h. with 2 mols. NaOMe in MeOH and the solvent evaporated gave a mixture of Na salts, from which was obtained a chloride, b13 53-4°, which with II gave α,β-dimethoxypropionanilide, m. 71°; in another experiment under slightly different conditions, another modification of the anilide, m. 56.5°, was obtained. EtCOCO2H with Ac2O at 140° for 2 h. or at 100° for 2 h. in the presence of 2 drops concentrated H2SO4 gave 65% of the enol acetate (III), m. 113-14° (from cyclohexane), b0.03 100-10°. III refluxed with EtOH containing some dry HCl gave a mixture of EtCOCO2H and its Et ester, which with 2,4-(O2N)2C6H3NHNH2.HCl, followed by washing with Na2CO3, gave the 2,4-dinitrophenylhydrazone of EtCOCO2Et, m. 141-2° (cf. Vogel, Schinz, C.A. 44, 5315c). III with I gave 71% of the chloride, b11 82°, from which was obtained the anilide, m. 86-8°; this with 10% aqueous NaOH gave oxanilic acid, m. 149°, while treatment with a dioxane-dilute HCl mixture yielded α-ketobutyranilide, m. 89-9.5°. Heating EtCOCO2Et (V. and S., loc. cit.) with Ac2O and 5 drops concentrated H2SO4 to 100° for 1 h. gave the enol acetate, b11 93-4°, nD21 1.4410. MeCH:CHCO2H, brominated by the method of P., R., and T., but at a lower temperature and under illumination, gave 90% MeCHBrCHBrCO2H, m. 82-4°, from which was obtained MeCH:C(OMe)CO2H, m. 60-2°, which with I gave the chloride, b22 58°, yielding the amide, m. 100-102° (Owen, C.A. 39, 4589.3), and, with 3 mols. II in Et2O, α-methoxycrotonanilide, m. 57-8°. This with dioxane-HCl gave EtCOCONHPh. PrCOCO2H with Ac2O at 140° gave the enol acetate, m. 78-9°, b0.1 120-6°, yielding 70% of the acid chloride (III), b11 90-1°, which with 3 mols. II in Et2O and washing of the solution with HCl and NaOH gave oxanilide and AcNHPh, a cleavage not observed with derivatives of enol Me ethers. However, III with 2 mols. II and without HCl and NaOH treatment gave the desired Me CH2CH:C(OAc)CONHPh, m. 88-9°. PrCH:CHCO2H, brominated in CCl4 under illumination, gave 41% α,β-dibromovaleric acid, m. 42.5°. b0.02 89-90°, nD17 1.5272, which with KOH in MeOH yielded 50% 2-methoxy-2-pentenoic acid, b0.05 74-6°, nD16 1.4559. This with I gave the chloride, b11 53-4°, from which the anilide, m. 64.5°, was prepared Me2C:CHCO2H on bromination in CCl4 under illumination gave 45% Me2CBrCHBrCO2H, m. 102-4°. This with KOH in MeOH yielded α-methoxy-β,β-dimethylacrylic acid, m. 67°, b11 106-7°, nD24 1.4492; S-benzylthiuronium salt, m. 170-1°. The acid chloride, b11 48°, gave a pasty anilide. B. Action of MeMgBr on α-keto esters, their ketals, and enolic ethers. EtCOCO2Et with 1 or 2 mols. MeMgI gave mixtures; with 3 mols., 30% EtMeC(OH)COMe was isolated as the allophanate, m. 120.5°. EtC(OEt)2CO2Et with 2 mols. MeMgI in Et2O gave 72.5% EtC(OEt)2COMe (IV), b11 68-70°. IV with 2 N HCl at 100° gave 6.5% EtCOCOMe, b45 77-82°. IV with 2,4-(O2N)2C6H3NHNH2.HCl gave 2,3-pentanedione bis(2,4-dinitrophenylhydrazone), m. 261-2° (from pyridine), also obtained directly from the diketone. MeCH:C(OMe)CO2Me with 1 or 2 mols. MeMgI gave mixtures; with 3 mols. was obtained 59% 3-methoxy-4-methyl-2-pentanone, b11 54.5°, d418 0.9443, nD18 1.4423, MRD 36.49; 2,4-dinitrophenylhydrazone, m. 137-8°. C. β-Brominated α-ketalic esters. PrCOCO2Et with Br in CHCl3 gave 53% Et β-bromo-α-ketovalerate, b11 94°, d416 1.3745, nD16 1.4623, MRD 44.04. Similarly were prepared, with 90% yields, Et α-keto-β-bromobutyrate, b12 80-81°, and Et α-keto-β-bromoisovalerate, b10 78-80°. Those compounds could not be converted to acetals. MeCH2C(OEt)2CO2Et in CCl4 with Br in the presence of red P and under illumination gave a product, b0.01 58°, d418 1.5305, nD18 1.4886, probably impure MeCHBrCBr(OEt),CO2Et, which on boiling with EtOH gave a product, b11 112-13°, d418 1.2590, nD18 1.4530, presumably very impure MeCHBrC(OEt)2CO2Et. MeCH:C(OMe)CO2H with Br in CCl4 in the prepuce of red P under illumination gave the dibromide (not isolated), which with MeOH for 2 days at room temperature gave 33% MeCHBrC(OMe)2CO2Me, b11 105°, d419 1.4295, nD19 1.4659, MRD 46.72. Me2C:C(OMe)CO2H with Br in CCl4 gave α-methoxy-α,β-dibromoisovaleric acid (not isolated); the reaction mixture with MeOH merely yielded the corresponding Me ester, b0.15 81-2°, d420 1.6824, nD20 1.5051, MRD 53.60, not changed by MeOH at 100°. Boiling this with Na in MeOH gave 50% CH2: CMeC(OMe)2CO2Me, b11 79-80°, d419 1.0667, nD19 1.4385, MRD 42.92; 2,4-dinitrophenylhydrazone, m. 136-7°. Attempts to add Br to enol acetates of α-keto acids were unsuccessful; enol ethers of α-keto esters reacted poorly.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 2,3-Dibromopropionic acid, is researched, Molecular C3H4Br2O2, CAS is 600-05-5, about Fourier transform double-resonance NMR on two- and three-spin systems, the main research direction is NMR Fourier transform strong coupling.Reference of 2,3-Dibromopropionic acid.

The flip angle dependence of the line intensities in gated double-resonance FT NMR experiments on the stongly coupled spin systems 2,3-dibromothiophene, 1,2,3-trichlorobenzene, vinyl acetate, and 2,3-dibromopropionic acid follow the theory of S. Shaublin, A. Hohener, and R. R. Ernest (1974). A general method for anal. of the flip-angle-dependent intensities in terms of spin level population differences is described, and it is demonstrated that the variation of line intensities with flip angle is sensitive to the relative signs of spin-spin couplings and to the mechanism of spin relaxation.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: Tris(3,5-bis(trifluoromethyl)phenyl)phosphine( cas:175136-62-6 ) is researched.Safety of Tris(3,5-bis(trifluoromethyl)phenyl)phosphine.Haji, Shaker; Erkey, Can published the article 《Investigation of rhodium catalyzed hydroformylation of ethylene in supercritical carbon dioxide by in situ FTIR spectroscopy》 about this compound( cas:175136-62-6 ) in Tetrahedron. Keywords: rhodium catalyzed hydroformylation ethylene supercritical carbon dioxide mechanism. Let’s learn more about this compound (cas:175136-62-6).

The reactions of RhH(CO)L3 [L=P(3,5-(CF3)2C6H3)3] with CO, H2, C2H4 and mixtures of these in supercritical carbon dioxide (scCO2) were investigated using high-pressure FTIR spectroscopy. The results were compared to the behavior of the conventional catalyst, RhH(CO)(PPh3)3, in organic solvents. RhH(CO)L3 does not dissociate in scCO2 and it is converted to RhH(CO)2L2 and to [Rh(CO)2L2]2 in the presence of CO and mainly to RhH(CO)L2 in the presence of an equimolar mixture of CO and H2. In the presence of CO and C2H4, the peaks observed in the acyl region and the terminal metal carbonyl region indicate the formation of three different acylrhodium complexes which are Rh(CO)L2(COEt), Rh(CO)2L2(COEt), and Rh(CO)3L(COEt). Similar species were also observed during the hydroformylation reaction. The first ever detection of the presence of Rh(CO)L2(COEt) under hydroformylation conditions provides direct evidence for the mechanism originally proposed by Wilkinson and co-workers. The carbonyl stretching frequencies of all of the rhodium-carbonyl species are shifted to higher wavenumbers due to a reduction of electron d. at the metal center by the CF3 groups.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 23794-15-2, is researched, SMILESS is CC(=O)C1=CC(Cl)=NC=C1, Molecular C7H6ClNOPreprint, bioRxiv called Generation of strong casein kinase 1 inhibitor of Arabidopsis thaliana, Author is Saito, Ami N.; Matsuo, Hiromi; Kuwata, Keiko; Ono, Azusa; Kinoshita, Toshinori; Yamaguchi, Junichiro; Nakamichi, Norihito, the main research direction is Arabidopsis casein kinase inhibitor eukaryote.Computed Properties of C7H6ClNO.

Casein kinase 1 (CK1) is an evolutionarily conserved protein kinase among eukaryotes. Studies on yeast, fungi, and animals have revealed that CK1 plays roles in divergent biol. processes. By contrast, the collective knowledge regarding the biol. roles of plant CK1 lags was behind those of animal CK1. One of reasons for this is that plants have more multiple genes encoding CK1 than animals. To accelerate the research for plant CK1, a strong CK1 inhibitor that efficiently inhibits multiple members of CK1 proteins in vivo (in planta) is required. Here, we report a novel strong CK1 inhibitor of Arabidopsis (AMI-331). Using a circadian period-lengthening activity as estimation of the CK1 inhibitor effect in vivo, we performed a structure-activity relationship (SAR) study of PHA767491 (1,5,6,7-tetrahydro-2-(4-pyridinyl)-4H-pyrrolo[3,2-c]pyridin-4-one hydrochloride), a potent CK1 inhibitor of Arabidopsis, and found that PHA767491 analogs bearing a propargyl group at the pyrrole nitrogen atom (AMI-212) or a bromine atom at the pyrrole C3 position (AMI-23) enhance the period-lengthening activity. The period lengthening activity of a hybrid mol. of AMI-212 and AMI-23 (AMI-331) is about 100-fold stronger than that of PHA767491. An in vitro assay indicated a strong inhibitory activity of CK1 kinase by AMI-331. Also, affinity proteomics using an AMI-331 probe showed that targets of AMI-331 are mostly CK1 proteins. As such, AMI-331 is a strong potent CK1 inhibitor that shows promise in the research of CK1 in plants.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem