3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Base Information

• Chemical Name: 3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• CAS No.: 1126779-11-0
• Molecular Formula: C16H27BN2O3
• Molecular Weight: 306.20818
• Hs Code.: 2934999090
• European Community (EC) Number: 830-547-8
• DSSTox Substance ID: DTXSID60682245
• Mol file: 1126779-11-0.mol

Synonyms:1126779-11-0;3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-(THP)-3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTER;3,5-dimethyl-1-(oxan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;3,5-Dimethyl-1-(tetrahydro-pyran-2-yl)-1H-pyrazole-boronic acid pinacol ester;3,5-Dimethyl-1-(2-tetrahydropyranyl)-1H-pyrazole-4-boronic acid pinacol ester;3,5-Dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;SCHEMBL3082406;DTXSID60682245;ZNDYJQBCSOGOJQ-UHFFFAOYSA-N;1-(THP)-3,5-Dimethylpyrazole-4-boronic acid pinacol ester;AMY33005;BVB77911;MFCD12031452;AKOS016001162;SB12217;AS-55683;CS-0054080;EN300-212710;W18348;A894541;Z2049903739;1-(tetrahydropyran-2-yl)-3,5-dimethylpyrazole-4-boronic acid pinacol ester;3,5-dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol

Chemical Property of 3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Chemical Property:

• Boiling Point: 435.3±45.0 °C(Predicted)
• PKA: 3.18±0.19(Predicted)
• PSA: 45.51000
• Density: 1.13±0.1 g/cm3(Predicted)
• LogP: 2.49820
• Storage Temp.: Refrigerated.
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 306.2114729
• Heavy Atom Count: 22
• Complexity: 402

Purity/Quality:

97% ^*data from raw suppliers

1-(THP)-3,5-Dimethylpyrazole-4-boronicAcidPinacolEster ^*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=C(N(N=C2C)C3CCCCO3)C

Technology Process of 3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

There total 1 articles about 3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole 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:

3,4-dihydro-2H-pyran (110-87-2) + 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (857530-80-4) → 3,5-dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (1126779-11-0)

Guidance literature:

3,4-dihydro-2H-pyran; 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; With trifluoroacetic acid; In tetrahydrofuran; for 8h; Reflux;

With sodium hydrogencarbonate; In tetrahydrofuran; water; Saturated solution;

Reference yield:

3,5-dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (1126779-11-0) + 4-bromo-2-chlorobenzonitrile (154607-01-9) → 2-chloro-4-[3,5-dimethyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl]benzonitrile (1126779-17-6)

Guidance literature:

With triethylamine; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; In tetrahydrofuran; water; for 24h; Inert atmosphere; Reflux;

upstream raw materials:

3,4-dihydro-2H-pyran

3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Downstream raw materials:

2-chloro-4-[3,5-dimethyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl]benzonitrile

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