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5-Phenyl-2-isoxazoline-3-carboxylic acid ethyl ester is a chemical compound with the molecular formula C12H11NO3. It is a derivative of isoxazoline, a heterocyclic organic compound containing a five-membered ring with two oxygen atoms and one nitrogen atom. This specific compound features a phenyl group (C6H5) attached to the isoxazoline ring, and an ethyl ester group (C2H5O) attached to the carboxylic acid (COOH) functional group. It is an important intermediate in the synthesis of various pharmaceuticals and agrochemicals, particularly those with biological activity. The compound is known for its potential applications in the development of drugs targeting the central nervous system and other therapeutic areas. Its chemical structure and properties make it a versatile building block in organic synthesis, allowing for the creation of a wide range of molecules with diverse functionalities.

7064-04-2

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7064-04-2 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 7064-04-2 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 7,0,6 and 4 respectively; the second part has 2 digits, 0 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 7064-04:
(6*7)+(5*0)+(4*6)+(3*4)+(2*0)+(1*4)=82
82 % 10 = 2
So 7064-04-2 is a valid CAS Registry Number.
InChI:InChI=1/C24H30N4O3S2/c1-3-9-27-21(26-10-5-4-6-11-26)18(16(2)19(14-25)22(27)29)13-20-23(30)28(24(32)33-20)15-17-8-7-12-31-17/h13,17H,3-12,15H2,1-2H3

7064-04-2Relevant academic research and scientific papers

Acyclic nitronate olefin cycloaddition (ANOC): regio- And stereospecific synthesis of isoxazolines

Ma, Liang,Kou, Luyao,Jin, Feng,Cheng, Xionglve,Tao, Suyan,Jiang, Gangzhong,Bao, Xiaoguang,Wan, Xiaobing

, p. 774 - 779 (2021/01/28)

We report the first demonstrations of intra- and intermolecular acyclic nitronate olefin cycloaddition (ANOC) reactions that enable the highly efficient syntheses of isoxazolines bearing various functional groups. This general approach to accessing γ-lactone fused isoxazolines was hitherto unprecedented. The room temperature transformations reported herein exhibit wide substrate scopes, as evidenced by more than 70 examples, including the generation of five tricyclic isoxazolines. The robustness of this methodology was confirmed by a series of trials that afforded highly functionalized isoxazolines. Both experimental results and density functional theory calculations indicate that these transformations proceed via the in situ formation of acyclic nitronates together with concerted [3+2] cycloaddition and tert-butyloxy group elimination processes to give regio- and stereospecificity. This journal is

Method for preparing isoxazoline

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Paragraph 0043-046, (2020/12/15)

The invention relates to a method for preparing isoxazoline, which comprises the steps of reacting olefin, a diazo compound and tert-butyl nitrite in an organic solvent at the temperature of 25-50 DEGC under the action of a Lewis acid catalyst to obtain isoxazoline after complete reaction. Lewis acid is used as a catalyst for synthesizing isoxazoline, reaction conditions are mild and can be carried out under the condition that the temperature is as low as the room temperature, use of transition metal is avoided, and the product yield is high.

Oxidize Amines to Nitrile Oxides: One Type of Amine Oxidation and Its Application to Directly Construct Isoxazoles and Isoxazolines

Zhang, Xiao-Wei,He, Xiao-Lin,Yan, Nan,Zheng, Hong-Xing,Hu, Xiang-Guo

, p. 15726 - 15735 (2020/11/30)

A facile oxidative heterocyclization of commercially available amines and tert-butyl nitrite with alkynes or alkenes leading to isoxazoles or isoxazolines is described. The unprecedented strategy of the oxidation of an amine directly to a nitrile oxide was used in this cyclization process. This reaction is highly efficient, regiospecific, operationally simple, mild, and tolerant of a variety of functional groups. Control experiments support a nitrile oxide intermediate mechanism for this novel class of oxidative cyclization reactions. Moreover, synthetic applications toward bioactive molecular skeletons and the late-stage modification of drugs were realized.

Synthesis of Isoxazolines and Oxazines by Electrochemical Intermolecular [2 + 1 + n] Annulation: Diazo Compounds Act as Radical Acceptors

Xiong, Mingteng,Liang, Xiao,Gao, Zhan,Lei, Aiwen,Pan, Yuanjiang

supporting information, p. 9300 - 9305 (2019/11/20)

Reported herein is an unprecedented synthesis of isoxazolines and oxazines through electrochemical intermolecular annulation of alkenes with tert-butyl nitrite, in which diazo compounds serve as radical acceptors. Notably, [2 + 1 + 2] and [2 + 1 + 3] annulations occur when styrenes and allylbenzenes are used as substrates, respectively. The latter reaction undergoes group migration to form more stable radical, manifesting radical route instead of conventional 1,3-dipolar cycloaddition occurs. Moreover, scale-up experiments suggest the potential application value of these transformations in industry.

Harnessing the TEMPO-Catalyzed Aerobic Oxidation for Machetti-De Sarlo Reaction toward Sustainable Synthesis of Isoxazole Libraries

Vadivelu, Murugan,Sampath, Sugirdha,Muthu, Kesavan,Karthikeyan, Kesavan,Praveen, Chandrasekar

, p. 13636 - 13645 (2019/10/17)

A practical synthesis of isoxazole/isoxazoline derivatives via Machetti-De Sarlo reaction under sustainable conditions has been accomplished. This protocol involves the use of readily available 2,2,6,6-tetramethylpiperidine-N-oxyl (TEMPO) to catalyze the

Synthesis of unnatural α-amino esters using ethyl nitroacetate and condensation or cycloaddition reactions

Gagnot, Glwadys,Hervin, Vincent,Coutant, Eloi P.,Desmons, Sarah,Baatallah, Racha,Monnot, Victor,Janin, Yves L.

supporting information, p. 2846 - 2852 (2018/11/27)

We report here on the use of ethyl nitroacetate as a glycine template to produce α-amino esters. This started with a study of its condensation with various arylacetals to give ethyl 3-aryl-2-nitroacrylates followed by a reduction (NaBH4 and then zinc/HCl) into α-amino esters. The scope of this method was explored as well as an alternative with arylacylals instead. We also focused on various [2 + 3] cycloadditions, one leading to a spiroacetal, which led to the undesired ethyl 5-(benzamidomethyl)isoxazole-3-carboxylate. The addition of ethyl nitroacetate on a 5-methylene-4,5-dihydrooxazole using cerium(IV) ammonium nitrate was also explored and the synthesis of other oxazole-bearing α-amino esters was achieved using gold(I) chemistry.

Method for preparing isoxazoline derivative

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Paragraph 0023, (2017/09/13)

The invention discloses a method for preparing an isoxazoline derivative. The method comprises the following steps: by taking an olefin derivative, a diazonium derivative and tert-butyl nitrite as reaction substrates, and a copper compound as a catalyst, in the presence of alkali, coupling metal carbine with a free radical, and further performing serial cyclization reaction, thereby obtaining the isoxazoline derivative. The invention designs a method for very conveniently synthesizing the isoxazoline derivative from cheap and easily obtained raw materials with a cheap metal copper compound as a catalyst in a sealed tube system directly under gentle reaction conditions. By adopting the method, the problems that in a conventional synthesis method, a great amount of oxidants are used, precious metals are adopted as catalysts and harsh experiment conditions such as anhydrous and anaerobic reaction are implemented are avoided, the reaction is simple and feasible, later treatment is simple, and potential industrial application values can be achieved.

Coupling Reaction of Cu-Based Carbene and Nitroso Radical: A Tandem Reaction to Construct Isoxazolines

Chen, Rongxiang,Zhao, Yanwei,Fang, Shangwen,Long, Wenhao,Sun, Hongmei,Wan, Xiaobing

supporting information, p. 5896 - 5899 (2017/11/10)

In this letter, an unprecedented cross-coupling reaction between copper carbene and nitroso radical has been developed. This radical-carbene coupling reaction (RCC reaction) offers a novel approach for the preparation of various isoxazolines, which features the construction of C-C, C-O, and C=N bonds in a one-pot process. The synthetic utility of our method is further enhanced by its mild reaction conditions, wide substrate scope, and simple procedures.

Effect of aqueous polyethylene glycol on 1,3-dipolar cycloaddition of benzoylnitromethane/ethyl 2-nitroacetate with dipolarophiles: Green synthesis of isoxazoles and isoxazolines

Chary, R. Gangadhara,Reddy, G. Rajeshwar,Ganesh,Prasad, K. Vara,Raghunadh, Akula,Krishna,Mukherjee, Soumita,Pal, Manojit

supporting information, p. 160 - 164 (2014/03/21)

A 1:1 mixture of water-polyethylene glycol (PEG) facilitated the 1,3-dipolar cycloaddition of benzoylnitromethane/ethyl 2-nitroacetate with terminal alkynes or alkenes leading to isoxazoles or isoxazolines under green conditions. The methodology is free f

Acid-base-catalysed condensation reaction in water: Isoxazolines and isoxazoles from nitroacetates and dipolarophiles

Trogu, Elena,Vinattieri, Claudia,De Sarlo, Francesco,MacHetti, Fabrizio

experimental part, p. 2081 - 2093 (2012/03/26)

Base-catalysed condensation reactions of nitroacetic esters with dipolarophiles to give isoxazole derivatives proceed faster, and often with higher yields, in the presence of water than in organic solvents such as chloroform. Kinetic profiles show that in

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