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3,3-Dimethylallylboronic acid pinacol ester, also known as 2-(3-Methyl-but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane, is a chemical compound that plays a significant role in organic synthesis. This ester is composed of elements such as Carbon, Hydrogen, Oxygen, and Boron. Its pinacol ester structure provides stability, and its relatively high molecular weight makes it suitable for more complex synthetic processes. As an allylboronic acid ester, it is often utilized in transition-metal-catalyzed synthetic tactics, including Suzuki-Miyaura cross-coupling reactions. Due to its chemical properties, it should be handled with care, stored properly, and used in a controlled environment.

141550-13-2

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141550-13-2 Usage

Uses

Used in Organic Synthesis:
3,3-Dimethylallylboronic acid pinacol ester, 2-(3-Methyl-but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is used as a synthetic intermediate for the preparation of various organic compounds. Its pinacol ester structure and allylboronic acid functionality make it a versatile building block in the synthesis of complex molecules.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 3,3-Dimethylallylboronic acid pinacol ester, 2-(3-Methyl-but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is used as a key component in the synthesis of drug molecules. Its reactivity in transition-metal-catalyzed reactions, such as Suzuki-Miyaura cross-coupling, allows for the efficient construction of complex drug scaffolds, contributing to the development of new therapeutic agents.
Used in Material Science:
3,3-Dimethylallylboronic acid pinacol ester, 2-(3-Methyl-but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is used as a precursor in the synthesis of advanced materials, such as polymers and nanocomposites. Its unique chemical properties enable the creation of materials with tailored properties, such as improved mechanical strength, thermal stability, or electrical conductivity, for various applications in material science.

Check Digit Verification of cas no

The CAS Registry Mumber 141550-13-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,4,1,5,5 and 0 respectively; the second part has 2 digits, 1 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 141550-13:
(8*1)+(7*4)+(6*1)+(5*5)+(4*5)+(3*0)+(2*1)+(1*3)=92
92 % 10 = 2
So 141550-13-2 is a valid CAS Registry Number.

141550-13-2 Well-known Company Product Price

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  • Aldrich

  • (696528)  3-Methyl-2-butenylboronicacidpinacolester  96%

  • 141550-13-2

  • 696528-1G

  • 1,756.17CNY

  • Detail

141550-13-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name 4,4,5,5-tetramethyl-2-(3-methylbut-2-enyl)-1,3,2-dioxaborolane

1.2 Other means of identification

Product number -
Other names 4,4,5,5-Tetramethyl-2-(3-methylbut-2-en-1-yl)-1,3,2-dioxaborolane

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:141550-13-2 SDS

141550-13-2Relevant academic research and scientific papers

Direct synthesis of functionalized allylic boronic esters from allylic alcohols and inexpensive reagents and catalysts

Dutheuil, Guillaume,Selander, Nicklas,Szabo, Kalman J.,Aggarwal, Varinder K.

, p. 2293 - 2297 (2008)

A remarkably simple and effective system for the direct conversion of allylic alcohols into high value allylic boronic esters using commercially available reagents and catalysts is described. Georg Thieme Verlag Stuttgart.

A regio- and stereoselective platinum(0)-catalyzed hydroboration of allenes controlled by phosphine ligands

Yamamoto, Yasunori,Fujikawa, Ryou,Yamada, Akihiko,Miyaura, Norio

, p. 1069 - 1070 (1999)

The hydroboration of terminal allenes with pinacolborane was carried out at 50 °C in the presence of a Pt(dba)2/2PR3 catalyst. The formation of one of three possible monohydroboration products was regioselectively synthesized by choo

Regio- and stereoselective synthesis of allylboranes via platinum(0)- catalyzed borylation of allyl halides with pinacolborane

Murata, Miki,Watanabe, Shinji,Masuda, Yuzuru

, p. 5877 - 5880 (2000)

Various allyl halides were borylated with pinacolboranes in the presence of NEt3 and a catalytic amount of Pt(dba)2 and AsPh3 to afford regio- and stereodefined allylboranes in good yields. (C) 2000 Elsevier Science Ltd.

Practical Synthesis of Allyl, Allenyl, and Benzyl Boronates through SN1′-Type Borylation under Heterogeneous Gold Catalysis

Miura, Hiroki,Hachiya, Yuka,Nishio, Hidenori,Fukuta, Yohei,Toyomasu, Tomoya,Kobayashi, Kosa,Masaki, Yosuke,Shishido, Tetsuya

, p. 758 - 766 (2021/02/03)

Efficient borylation of sp3 C-O bonds by supported Au catalysts is described. Au nanoparticles supported on TiO2 showed high activity under mild conditions employing low catalyst loading conditions without the aid of any additives, such as phosphine and bases. A variety of allyl, propargyl, and benzyl substrates participated in the heterogeneously catalyzed reactions to furnish the corresponding allyl, allenyl, and benzyl boronates in high yields. Besides, Au/TiO2 was also effective for the direct borylation of allylic and benzylic alcohols. A mechanistic investigation based on a Hammett study and control experiments revealed that sp3 C-O bond borylation over supported Au catalysts proceeded through SN1′-type mechanism involving the formation of a carbocationic intermediate. The high activity, reusability, and environmental compatibility of the supported Au catalysts as well as the scalability of the reaction system enable the practical synthesis of valuable organoboron compounds.

Stereoselective Dehydroxyboration of Allylic Alcohols to Access (E)-Allylboronates by a Combination of C-OH Cleavage and Boron Transfer under Iron Catalysis

Su, Wei,Wang, Ting-Ting,Tian, Xia,Han, Jian-Rong,Zhen, Xiao-Li,Fan, Shi-Ming,You, Ya-Xin,Zhang, Yu-Kun,Qiao, Rui-Xiao,Cheng, Qiushi,Liu, Shouxin

supporting information, p. 9094 - 9099 (2021/11/30)

Iron-catalyzed direct SN2′ dehydroxyboration of allylic alcohols has been developed to access (E)-stereoselective allylboronates. Allylic alcohols with diverse structures and functional groups, especially derived from natural products, underwent smooth transformation. The six-membered ring transition state formed by allylic alcohols and iron-boron intermediate was indicated to be the key component involved in transfer of the boron group, activation of the C-OH bond, and control of the stereoselectivity.

Nickel-Catalysed Allylboration of Aldehydes

Dennis, Francesca M.,Partridge, Benjamin M.,Robertson, Craig C.

, p. 1903 - 1914 (2020/07/04)

A nickel catalyst for the allylboration of aldehydes is reported, facilitating the preparation of homoallylic alcohols in high diastereoselectivity. The observed diastereoselectivities and NMR experiments suggest that allylation occurs through a well-defined six-membered transition state, with nickel acting as a Lewis acid.

A Catalytic Dual Isomerization/Allylboration Sequence for the Stereoselective Construction of Congested Secondary Homoallylic Alcohols

Liu, Yangbin,Mazet, Clément

, p. 5638 - 5650 (2020/05/19)

A catalytic sequence for the diastereo- and enantioselective preparation of homoallylic alcohols with an adjacent quaternary (stereo)center is reported. The one-pot process relies on the use of a single (achiral or chiral) iridium complex to catalyze the concomitant isomerization of primary allylic alcohols and homoallylboronates into (chiral) aldehydes and allylboronates, respectively. In the same flask, a chiral Br?nsted acid is added next to engage the isomerization products into a stereocontrolled allylboration reaction. Structural variations have been performed on both the allylic alcohols and the homoallylboronates. This mild process affords an array of stereochemically congested and complex chiral secondary homoallylic alcohols in high yield, excellent diastereoselectivity, and usually high enantioselectivity.

Diastereo- A nd Enantioselective Synthesis of Homoallylic Amines Bearing Quaternary Carbon Centers

Green, Jacob C.,Zanghi, Joseph M.,Meek, Simon J.

, p. 1704 - 1709 (2020/02/20)

A Cu-catalyzed method for the efficient enantio- A nd diastereoselective synthesis of chiral homoallylic amines bearing a quaternary carbon and an alkenylboron is disclosed. Transformations are promoted by a readily prepared (phosphoramidite)-Cu complex and involve bench-stable ?,?-disubstituted allyldiborons and benzyl imines; products are obtained in up to 82% yield, >20:1 dr, and >99:1 er. Reactions proceed via stereodefined boron-stabilized allylic Cu species formed by an enantioselective transmetalation. Utility of the 1-amino-3-alkenylboronate products is highlighted by a variety of synthetic transformations.

Ring-Opening Lithiation–Borylation of 2-Trifluoromethyl Oxirane: A Route to Versatile Tertiary Trifluoromethyl Boronic Esters

Nandakumar, Meganathan,Rubial, Belén,Noble, Adam,Myers, Eddie L.,Aggarwal, Varinder K.

supporting information, p. 1187 - 1191 (2019/12/15)

Stereogenic trifluoromethyl-substituted carbon centers are highly sought-after moieties in pharmaceutical and agrochemical discovery. Here, we show that lithiation–borylation reactions of 2-trifluoromethyl oxirane give densely functionalized and highly versatile trifluoromethyl-substituted α-tertiary boronic esters. The intermediate boronate complexes undergo the desired 1,2-rearrangement of the carbon-based group with complete retentive stereospecificity, a process that was only observed in non-polar solvents in the presence of TESOTf. Although the trifluoromethyl group adversely affects subsequent transformations of the α-boryl group, Zweifel olefinations provide trifluoromethyl-bearing quaternary stereocenters substituted with alkenes, alkynes and ketones.

Cationic Co(I)-intermediates for hydrofunctionalization reactions: Regio- A nd enantioselective cobalt-catalyzed 1,2-hydroboration of 1,3-dienes

Duvvuri, Krishnaja,Dewese, Kendra R.,Parsutkar, Mahesh M.,Jing, Stanley M.,Mehta, Milauni M.,Gallucci, Judith C.,Rajanbabu

supporting information, p. 7365 - 7375 (2019/05/16)

Much of the recent work on catalytic hydroboration of alkenes has focused on simple alkenes and styrene derivatives with few examples of reactions of 1,3-dienes, which have been reported to undergo mostly 1,4-additions to give allylic boronates. We find that reduced cobalt catalysts generated from 1,n-bis-diphenylphosphinoalkane complexes [Ph2P-(CH2)n-PPh2]CoX2; n = 1-5) or from (2-oxazolinyl)phenyldiarylphosphine complexes [(G-PHOX)CoX2] (G = 4-substituent on oxazoline ring) effect selective 1,2-, 1,4-, or 4,3-additions of pinacolborane (HBPin) to a variety of 1,3-dienes depending on the ligands chosen. Conditions have been found to optimize the 1,2-additions. The reactive catalysts can be generated from the cobalt(II)-complexes using trimethylaluminum, methyl aluminoxane, or activated zinc in the presence of sodium tetrakis[(3,5-trifluoromethyl)phenyl]borate (NaBARF). The complex, (dppp)CoCl2, gives the best results (ratio of 1,2-to 1,4-addition >95:5) for a variety of linear terminal 1,3-dienes and 2-substituted 1,3-dienes. The [(PHOX)CoX2] (X = Cl, Br) complexes give mostly 1,4-addition with linear unsubstituted 1,3-dienes, but, surprisingly, selective 1,2-additions with 2-substituted or 2,3-disubstituted 1,3-dienes. Isolated and fully characterized (X-ray crystallography) Co(I)-complexes, (dppp)3Co2Cl2 and [(S,S)-BDPP]3Co2Cl2, do not catalyze the reaction unless activated by a Lewis acid or NaBARF, suggesting a key role for a cationic Co(I) species in the catalytic cycle. Regio- A nd enantioselective 1,2-hydroborations of 2-substituted 1,3-dienes are best accomplished using a catalyst prepared via activation of a chiral phosphinooxazoline-cobalt(II) complex with zinc and NaBARF. A number of common functional groups, among them,-OBn,-OTBS,-OTs, N-phthalimido-groups, are tolerated, and er's > 95:5 are obtained for several dienes including 1-alkenylcycloalk-1-enes. This operationally simple reaction expands the realm of asymmetric hydroboration to provide direct access to a number of nearly enantiopure homoallylic boronates, which are not readily accessible by current methods. The resulting boronates have been converted into the corresponding alcohols, potassium trifluororoborate salts, N-BOC amines, and aryl derivatives by C-BPin to C-aryl transformation.

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