Tag: M.W:200-300

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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Piperidine – Wikipedia,
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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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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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Piperidine – Wikipedia,
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SDS of cas: 600-05-5. 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: 2,3-Dibromopropionic acid, is researched, Molecular C3H4Br2O2, CAS is 600-05-5, about Phase-sensitive two-dimensional HMQC and HMQC-TOCSY spectra obtained using double pulsed-field-gradient spin echoes. Author is Mackin, Gilbert; Shaka, A. J..

A new and promising method for recording phase-sensitive HMQC and HMQC-TOCSY spectra of mols. with natural-abundance C-13 isotopes is described. It avoids phase modulation of the NMR signals obtained with conventional coherence-transfer pathway selection using pulsed field gradients and results in an improvement in sensitivity. The spectra can be processed according to standard States-Haberkorn-Ruben methods, making the incorporation of gradients transparent to routine users. Strong unwanted proton signals from the C-12 isotopomers are attenuated by a double-gradient BIRD pulse at the beginning of the pulse sequences, resulting in high-quality spectra. By incorporating carefully designed purging sequences, high-resolution proton multiplets were obtained.

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Piperidine – Wikipedia,
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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.Lee, Sumin; Rovis, Tomislav researched the compound: 1-Boc-4-(Aminomethyl)piperidine( cas:144222-22-0 ).Name: 1-Boc-4-(Aminomethyl)piperidine.They published the article 《Rh(III)-Catalyzed Three-Component Syn-Carboamination of Alkenes Using Arylboronic Acids and Dioxazolones》 about this compound( cas:144222-22-0 ) in ACS Catalysis. Keywords: amide preparation regioselective; alkene arylboronic acid dioxazolone three component carboamination rhodium catalyst; Carboamination; Rh(III) catalysis; alkene difunctionalization; directing group-free; α-amino acid synthesis. We’ll tell you more about this compound (cas:144222-22-0).

A Rh(III)-catalyzed three-component carboamination of alkenes, e.g., 1,4-dihydro-1,4-epoxynaphthalene from readily available aryl boronic acids R1B(OH)2 (R1 = C6H5, 1-naphthyl, 2H-1,3-benzodioxol-5-yl, etc.) as a carbon source and dioxazolones I (R2 = CH3, cyclopropyl, 2-cyclohexylethyl, etc.) as nitrogen electrophiles is described. This protocol provides facile access to valuable amine products including α-amino acid derivatives, e.g., II in good yield and regioselectivity without the need for a directing functionality. A series of experiments suggest a mechanism in which the Rh(III) catalyst undergoes transmetalation with the aryl boronic acid, followed by turnover limiting alkene migratory insertion into the Rh(III)-aryl bond. Subsequently, fast Rh-nitrene formation provides the syn-carboamination product selectively after reductive elimination and proto-demetalation. Importantly, the protocol provides three-component coupling products in preference to a variety of two-component undesired byproducts.

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Piperidine – Wikipedia,
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COA of Formula: C3H4Br2O2. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 2,3-Dibromopropionic acid, is researched, Molecular C3H4Br2O2, CAS is 600-05-5, about Reaction of vic-dibromides with thiosulfate ion in dimethyl sulfoxide. Author is Malick, S. K.; Rasa, K. M. Ibne.

Vicinal dibromides of stilbene, oleic acid, fumaric acid, cinnamic acid, cyclohexene and acrylic acid were prepared and then debrominated by Na2S2O3 in Me2SO to give 92.0, 99.0, 99.0, 27.9., 88.5 and 31.5%, resp., of the ethylenic compounds A number of vicinal dibromides can be debrominated stereospecifically and the procedure is simpler and more elegant than other reported methods of debromination.

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Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

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.Qiao, Jennifer X.; Chang, Chong-Hwan; Cheney, Daniel L.; Morin, Paul E.; Wang, Gren Z.; King, Sarah R.; Wang, Tammy C.; Rendina, Alan R.; Luettgen, Joseph M.; Knabb, Robert M.; Wexler, Ruth R.; Lam, Patrick Y. S. researched the compound: tert-Butyl ((1S,2S)-2-hydroxycyclohexyl)carbamate( cas:145166-06-9 ).SDS of cas: 145166-06-9.They published the article 《SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa》 about this compound( cas:145166-06-9 ) in Bioorganic & Medicinal Chemistry Letters. Keywords: Factor Xa selective inhibitor SAR bisacylaminocycloalkane preparation anticoagulant; crystal structure bisacylaminoethane bisacylaminocycloalkane Factor Xa complex; mol structure bisacylaminoethane bisacylaminocycloalkane Factor Xa complex; acylaminocyclopentane Factor Xa selective inhibitor SAR preparation anticoagulant; acylaminocyclohexane Factor Xa selective inhibitor SAR preparation anticoagulant. We’ll tell you more about this compound (cas:145166-06-9).

In the search of Factor Xa (FXa) inhibitors structurally different from the pyrazole-based series, the authors identified a viable series of enantiopure cis-(1R,2S)-bis(acylamino)cycloalkanes as potent and selective inhibitors of FXa. Among them, I and II were the most potent neutral compounds, and had good anticoagulant activity comparable to the pyrazole-based analogs. Crystal structures of I-FXa and II-FXa illustrate binding similarities and differences between the five- and the six-membered core systems, and provide rationales for the observed SAR of P1 and linker moieties G and Z in III (n = 1, 2).

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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 《The action of thiourea on α,β-dibromopropionic acid》. Authors are Biilmann, Einar; Pedersen, E. Egelund.The article about the compound:2,3-Dibromopropionic acidcas:600-05-5,SMILESS:O=C(O)C(Br)CBr).Name: 2,3-Dibromopropionic acid. Through the article, more information about this compound (cas:600-05-5) is conveyed.

CS(NH2)2 (I) added to BrCH2CHBrCO2H (II) gave crystals whose analysis corresponds to the sum of 2 mols. of I and 1 of II minus 1 mol. H2O. The structure CO.NH.C(:NH).S.CHCH2SC(NH2)(:NH).2HBr is suggested.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

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 Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804M Kinase, published in 2020-04-09, which mentions a compound: 144222-22-0, Name is 1-Boc-4-(Aminomethyl)piperidine, Molecular C11H22N2O2, Name: 1-Boc-4-(Aminomethyl)piperidine.

A combination of focused library and virtual screening, hit expansion, and rational design has resulted in the development of a series of inhibitors of RETV804M kinase, the anticipated drug-resistant mutant of RET kinase. These agents do not inhibit the wild type (wt) isoforms of RET or KDR and therefore offer a potential adjunct to RET inhibitors currently undergoing clin. evaluation.

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Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

Product Details of 600-05-5. 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: 2,3-Dibromopropionic acid, is researched, Molecular C3H4Br2O2, CAS is 600-05-5, about Multiple quantum inversion in scalar coupled systems with amplitude modulated temporally overlapped pulses. Author is Jain, Sonal; Kurur, Narayanan D..

We propose the extension of stimulated Raman adiabatic passage, a popular technique in optics for population inversion in 3-level systems, to the NMR regime. The technique employs 2 amplitude modulated pulses-the 1st connecting the final and intermediate states followed by a 2nd partially overlapped in time with it and connecting the ground and intermediate states. We present computer simulations demonstrating the applicability of the technique in NMR although we are no longer dealing with pure states, unlike in optics. Double quantum population inversion in 2- and 3-spin scalar coupled systems provides exptl. support to our proposal.

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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem