tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate

Base Information

• Chemical Name: tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate
• CAS No.: 936694-19-8
• Molecular Formula: C22H35BN2O4
• Molecular Weight: 402.342
• Hs Code.: 2934999090
• European Community (EC) Number: 805-181-7
• DSSTox Substance ID: DTXSID60681955
• Wikidata: Q82606147
• Mol file: 936694-19-8.mol

Synonyms:936694-19-8;tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate;4-(4-Boc-Piperazinomethyl)phenylboronic acid, pinacol ester;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;4-[(4-Boc-1-piperazinyl)methyl]phenylboronic Acid Pinacol Ester;MFCD16294502;tert-Butyl 4-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine-1-carboxylate;4-(4-Boc-1-piperazinylmethyl)benzeneboronic acid pinacol ester;tert-butyl 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine-1-carboxylate;C22H35BN2O4;SCHEMBL3123517;DTXSID60681955;4-((4-Boc-piperazine)methyl) phenylboronic acid pinacol ester;4-((4-Boc-piperazine)methyl)phenylboronic acid pinacol ester;AC2605;AKOS015999322;AS-2353;SY107060;CS-0129367;EN300-333678;A859693;Z2044764610;4-(4-Boc-piperazinemethyl)phenylboronic acid pinacol ester, 95%;tert-butyl 4-(4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate;tert-Butyl4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate

Chemical Property of tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate

Chemical Property:

• Melting Point: 125-130 °C
• Boiling Point: 486.5±45.0 °C(Predicted)
• PKA: 6.31±0.10(Predicted)
• PSA: 51.24000
• Density: 1.10±0.1 g/cm3(Predicted)
• LogP: 2.91430
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 402.2689878
• Heavy Atom Count: 29
• Complexity: 558

Purity/Quality:

97% ^*data from raw suppliers

4-(4-Boc-Piperazinomethyl)phenylboronicacid,pinacolester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCN(CC3)C(=O)OC(C)(C)C

Technology Process of tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate

There total 6 articles about tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-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: 96.0%

tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate (844891-10-7) + bis(pinacol)diborane (73183-34-3) → tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate (936694-19-8)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In 1,4-dioxane; at 90 ℃; for 16h; Inert atmosphere;

Reference yield: 95.0%

4-bromomethylphenylboronic acid pinacol ester (138500-85-3) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate (936694-19-8)

Guidance literature:

With PS-NMM; In tetrahydrofuran; at 150 ℃; for 0.75h; Microwave irradiation; in air;

DOI:10.1021/co100011g

Reference yield:

1-bromomethyl-4-bromobenzene (589-15-1) → tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate (936694-19-8)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 16 h / 20 °C

2: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / dimethyl sulfoxide / 16 h / 90 °C / Inert atmosphere

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; potassium carbonate; In dimethyl sulfoxide; N,N-dimethyl-formamide;

upstream raw materials:

4-bromomethylphenylboronic acid pinacol ester

1-t-Butoxycarbonylpiperazine

tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate

bis(pinacol)diborane

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