N-Cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Base Information

• Chemical Name: N-Cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• CAS No.: 914397-31-2
• Molecular Formula: C16H22BNO3
• Molecular Weight: 287.167
• Hs Code.: 2934999090
• European Community (EC) Number: 801-029-9
• DSSTox Substance ID: DTXSID60592133
• Wikidata: Q82486069
• Mol file: 914397-31-2.mol

Synonyms:914397-31-2;N-Cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;3-(Cyclopropylaminocarbonyl)phenylboronic acid, pinacol ester;3-(N-CYCLOPROPYLAMINOCARBONYL)PHENYLBORONIC ACID, PINACOL ESTER;4-Phenylazophenacylbromide;SCHEMBL1232115;DTXSID60592133;HKYJPDOXJIFTTQ-UHFFFAOYSA-N;MFCD06795659;AKOS015960116;AB29193;AM87422;AS-2754;CS-0175475;I12168;A860387;3-(Cyclopropylaminocarbonyl)phenylboronic acid pinacol ester;3-(N-cyclopropylaminocarbonyl)phenylboronic acid, pinacol ester, AldrichCPR;N-Cyclopropyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzamide

Chemical Property of N-Cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Chemical Property:

• Vapor Pressure: 5.73E-08mmHg at 25°C
• Boiling Point: 440.8°C at 760 mmHg
• PKA: 14.65±0.20(Predicted)
• Flash Point: 220.4°C
• PSA: 47.56000
• Density: 1.11g/cm³
• LogP: 2.26890
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 287.1692737
• Heavy Atom Count: 21
• Complexity: 404

Purity/Quality:

97% ^*data from raw suppliers

3-(Cyclopropylaminocarbonyl)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(=CC=C2)C(=O)NC3CC3

Technology Process of N-Cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

There total 4 articles about N-Cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide 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: 78.0%

3-bromo-N-cyclopropylbenzamide (337535-74-7) + bis(pinacol)diborane (73183-34-3) → N-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (914397-31-2)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.ejmech.2021.113482

Reference yield: 52.0%

→ N-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (914397-31-2)

Guidance literature:

Reference yield:

m-bromobenzoic acid (585-76-2) → N-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (914397-31-2)

Guidance literature:

Multi-step reaction with 3 steps

1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 2 h / 20 °C

2: sodium hydrogencarbonate / tetrahydrofuran / 16 h / 20 °C / Inert atmosphere

3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / 2 h / 90 °C / Inert atmosphere

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; oxalyl dichloride; potassium acetate; sodium hydrogencarbonate; N,N-dimethyl-formamide; In tetrahydrofuran; 1,4-dioxane; dichloromethane;

upstream raw materials:

3-bromo-N-cyclopropylbenzamide

bis(pinacol)diborane

m-bromobenzoic acid

3-bromobenzoyl chloride

Downstream raw materials:

C₂₁H₂₂N₂O₂

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