Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate

Base Information

• Chemical Name: Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate
• CAS No.: 676501-89-6
• Molecular Formula: C12H18BNO4
• Molecular Weight: 251.08700
• Hs Code.: 2934999090
• European Community (EC) Number: 890-070-6
• DSSTox Substance ID: DTXSID70459147
• Nikkaji Number: J1.960.662G
• Wikidata: Q82282791
• Mol file: 676501-89-6.mol

Synonyms:676501-89-6;Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;5-(Methoxycarbonyl)pyrrole-2-boronic acid, pinacol ester;5-(METHOXYCARBONYL)PYRROLE-2-BORONIC ACID PINACOL ESTER;METHYL5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLE-2-CARBOXYLATE;DTXSID70459147;BCB50189;MFCD11855971;AKOS015851354;SB63961;BS-23303;(5-(METHOXYCARBONYL)-1H-PYRROL-2-YL)BORONIC ACID PINACOL ESTER;5-(methoxycarbonyl)pyrrole-2-boronic acid, pinacol ester, AldrichCPR;2-[5-(Methoxycarbonyl)-1H-pyrrole-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Chemical Property of Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate

Chemical Property:

• Boiling Point: 393.3±27.0 °C(Predicted)
• PKA: 14.67±0.50(Predicted)
• PSA: 60.55000
• Density: 1.13±0.1 g/cm3(Predicted)
• LogP: 1.10050
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 251.1328882
• Heavy Atom Count: 18
• Complexity: 329

Purity/Quality:

97% ^*data from raw suppliers

5-(Methoxycarbonyl)pyrrole-2-boronicacid,pinacolester ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(N2)C(=O)OC

Technology Process of Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate

There total 4 articles about Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

5-bromo-1H-pyrrole-2-carboxylic acid methyl ester (934-07-6) + bis(pinacol)diborane (73183-34-3) → methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate (676501-89-6)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100 ℃; for 4h;

Reference yield: 92.0%

methyl Pyrrole-2-carboxylate (1193-62-0) + 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane (25015-63-8) → methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate (676501-89-6)

Guidance literature:

With C₃₃H₄₄BO₂P₂Re; In tetrahydrofuran; at 80 ℃; for 16h; regioselective reaction;

DOI:10.1021/acscatal.1c00869

Reference yield: 65.0%

methyl Pyrrole-2-carboxylate (1193-62-0) + bis(pinacol)diborane (73183-34-3) → methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate (676501-89-6)

Guidance literature:

With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 4,4'-di-tert-butyl-2,2'-bipyridine; In tetrahydrofuran; for 2h; Reflux; Inert atmosphere;

upstream raw materials:

methyl Pyrrole-2-carboxylate

bis(pinacol)diborane

5-bromo-1H-pyrrole-2-carboxylic acid methyl ester

4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane

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