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

Base Information

• Chemical Name: 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
• CAS No.: 953040-54-5
• Molecular Formula: C11H18BNO2
• Molecular Weight: 207.08
• Hs Code.: 2934999090
• European Community (EC) Number: 843-376-9
• DSSTox Substance ID: DTXSID00682249
• Nikkaji Number: J3.594.543A
• Wikidata: Q82606561
• Mol file: 953040-54-5.mol

Synonyms:953040-54-5;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole;1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole;1-METHYLPYRROLE-3-BORONIC ACID, PINACOL ESTER;N-METHYLPYRROLE-3-BORONIC ACID PINACOL ESTER;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;MFCD13182200;(1-METHYL-1H-PYRROL-3-YL)BORONIC ACID PINACOL ESTER;1-Methyl-3-pyrroleboronic Acid Pinacol Ester;SCHEMBL28487;DTXSID00682249;SYAMJGBBLFTQTK-UHFFFAOYSA-N;AKOS016003818;PB20778;AS-34155;SY020406;1-Methylpyrrole-3-boronic acid,pinacol ester;CS-0052451;J3.594.543A;N-METHYLPYRROLE-3-BORONICACIDPINACOLESTER;1-Methyl-1H-pyrrole-3-boronic acid pinacol ester;A859096;1-methyl-pyrrol-3-ylboronic acid pinacol ester, AldrichCPR;1-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrole;1-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)-1H-pyrrole;1H-Pyrrole,1-methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-

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

Chemical Property:

• Vapor Pressure: 0.002mmHg at 25°C
• Melting Point: 55-58 °C
• Boiling Point: 296.937°C at 760 mmHg
• PKA: -2.78±0.70(Predicted)
• Flash Point: 133.383°C
• PSA: 23.39000
• Density: 0.997g/cm³
• LogP: 1.32430
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 207.1430590
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

99%, ^*data from raw suppliers

1-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(C=C2)C

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

There total 12 articles about 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole 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: 49.0%

3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrole (214360-77-7) + methyl iodide (74-88-4) → 1-methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrole (953040-54-5)

Guidance literature:

3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrole; With sodium hydroxide; In dimethyl sulfoxide; Cooling with ice; Inert atmosphere;

methyl iodide; In dimethyl sulfoxide; for 0.5h; Inert atmosphere;

DOI:10.1002/anie.201501037

Reference yield: 39.0%

N-Methylpyrrole (96-54-8) + 2,3-dimethyl-2,3-butane diol (76-09-5) → 1-methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrole (953040-54-5) + 1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole and 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole (850567-47-4)

Guidance literature:

N-Methylpyrrole; With aluminum (III) chloride; 2-chloro-1,3,2-benzodioxaborole; triethylamine; In dichloromethane; at 20 ℃; for 20h; Inert atmosphere;

2,3-dimethyl-2,3-butane diol; In dichloromethane; for 1h; regioselective reaction; Inert atmosphere;

DOI:10.1002/anie.201006196

Reference yield: 22.0%

N-Methylpyrrole (96-54-8) + 2,3-dimethyl-2,3-butane diol (76-09-5) + 2-chloro-1,3,2-benzodioxaborole (55718-76-8) → 1-methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrole (953040-54-5) + 1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole and 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole (850567-47-4) + 1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole (1278579-60-4)

Guidance literature:

N-Methylpyrrole; 2-chloro-1,3,2-benzodioxaborole; With aluminum (III) chloride; triethylamine; In dichloromethane; at 20 ℃; Inert atmosphere;

2,3-dimethyl-2,3-butane diol; With triethylamine; In dichloromethane; at 20 ℃; for 0.5h; Irradiation;

upstream raw materials:

N-Methylpyrrole

2,3-dimethyl-2,3-butane diol

2-chloro-1,3,2-benzodioxaborole

dichloro-N-methylpyrrole-3-ylborane

Downstream raw materials:

4-chloro-6-(1-methyl-1H-pyrazol-4-yl)-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

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