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

Base Information

• Chemical Name: tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)piperazine-1-carboxylate
• CAS No.: 864754-13-2
• Molecular Formula: C22H33 B N2 O5
• Molecular Weight: 416.325
• Hs Code.: 2933599090
• European Community (EC) Number: 805-315-4
• DSSTox Substance ID: DTXSID00590077
• Wikidata: Q82483744
• Mol file: 864754-13-2.mol

Synonyms:864754-13-2;4-(4-Boc-piperazine-1-carbonyl)phenylboronic acid pinacol ester;tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)piperazine-1-carboxylate;4-(4-Boc-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate;MFCD08706021;[4-(4-Boc-Piperazine-1-carbonyl)phenyl]boronic acid pinacol ester;SCHEMBL722982;DTXSID00590077;QPYOLSJFOCIOHK-UHFFFAOYSA-N;AKOS015960293;AM87267;AS-2285;SY083454;CS-0145161;N10523;A863173;4-(4-Boc-1-piperazinylcarbonyl)phenylboronic acid pinacol ester;[4-(4-Boc-piperazine-1-carbonyl)phenyl]-boronic acid pinacol ester;4-(4-Boc-piperazine-1-carbonyl)phenylboronic acid pinacol ester, 97%;1-Boc-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)piperazine;4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoyl]-piperazine-1-carboxylic acid tert-butyl ester;4-[4-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylic acid tert-butyl ester;tert-butyl 4-[[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbonyl]piperazine-1-carboxylate;tert-Butyl4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)piperazine-1-carboxylate

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

Chemical Property:

• Melting Point: 150-160 °C
• Boiling Point: 541.0±45.0 °C(Predicted)
• PKA: -0.38±0.70(Predicted)
• PSA: 68.31000
• Density: 1.15±0.1 g/cm3(Predicted)
• LogP: 2.55450
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 416.2482523
• Heavy Atom Count: 30
• Complexity: 628

Purity/Quality:

97% ^*data from raw suppliers

4-(4-Boc-piperazine-1-carbonyl)phenylboronic acid pinacol ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCN(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)benzoyl)piperazine-1-carboxylate

There total 4 articles about tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)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: 95.4%

4-carboxyphenylboronic acid pinacol ester (180516-87-4) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → 4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoyl]-piperazine-1-carboxylic acid tert-butyl ester (864754-13-2)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; water; N,N-dimethyl-formamide; at 20 ℃;

Reference yield:

tert-butyl 4-(4-iodobenzoyl)piperazine-1-carboxylate (1049022-58-3) + bis(pinacol)diborane (73183-34-3) → 4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoyl]-piperazine-1-carboxylic acid tert-butyl ester (864754-13-2)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In N,N-dimethyl-formamide; at 60 ℃; for 24h; Inert atmosphere;

DOI:10.1021/jm500887k

Reference yield:

1-t-Butoxycarbonylpiperazine (57260-71-6) → 4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoyl]-piperazine-1-carboxylic acid tert-butyl ester (864754-13-2)

Guidance literature:

Multi-step reaction with 2 steps

1: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 20 °C

2: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 24 h / 60 °C / Inert atmosphere

With dmap; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm500887k

upstream raw materials:

4-carboxyphenylboronic acid pinacol ester

1-t-Butoxycarbonylpiperazine

tert-butyl 4-(4-iodobenzoyl)piperazine-1-carboxylate

bis(pinacol)diborane

Downstream raw materials:

4-{4-[3-(4-carbamoyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-benzoyl}-piperazine-1-carboxylic acid tert-butyl ester

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