1-(3,3-Diethoxypropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-pyrazole

Base Information

• Chemical Name: 1-(3,3-Diethoxypropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-pyrazole
• CAS No.: 847818-78-4
• Molecular Formula: C₁₆H₂₉BN₂O₄
• Molecular Weight: 324.228
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20459617
• Nikkaji Number: J2.139.009G
• Wikidata: Q82283433
• Mol file: 847818-78-4.mol

Synonyms:1-(3,3-DIETHOXYPROPYL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE;847818-78-4;1-(3,3-diethoxypropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;DTXSID20459617;MFCD12405506;AKOS004911274;PB43545;AS-77166;CS-0151535;D94790;1-(3,3-Diethoxypropyl)-1H-pyrazole-5-boronic acid pinacol ester;1H-Pyrazole,1-(3,3-diethoxypropyl)-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-;2-[1-(3,3-Diethoxypropyl)-1H-pyrazole-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Chemical Property of 1-(3,3-Diethoxypropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-pyrazole

Chemical Property:

• Vapor Pressure: 3.75E-07mmHg at 25°C
• Boiling Point: 428.6oC at 760 mmHg
• PKA: 1.91±0.10(Predicted)
• Flash Point: 213oC
• PSA: 54.74000
• Density: 1.06g/cm3
• LogP: 1.97150
• 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: 8
• Exact Mass: 324.2220376
• Heavy Atom Count: 23
• Complexity: 359

Purity/Quality:

99%, ^*data from raw suppliers

1-(3,3-Diethoxypropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole 95+% ^*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=NN2CCC(OCC)OCC

Technology Process of 1-(3,3-Diethoxypropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-pyrazole

There total 3 articles about 1-(3,3-Diethoxypropyl)-5-(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: 70.0%

2,3-dimethyl-2,3-butane diol (76-09-5) + C10H19BN2O4 (847818-67-1) → 1-(3,3-diethoxypropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (847818-78-4)

Guidance literature:

With 4 A molecular sieve; In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1002/jhet.5570410612

Reference yield:

3-bromopropinaldehyde diethyl acetal (59067-07-1) → 1-(3,3-diethoxypropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (847818-78-4)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 88 percent / KOH / ethanol / 1.5 h / 78 °C

2.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / 5 - 20 °C

2.2: trimethylborate / tetrahydrofuran; hexane / 0.5 h / -70 °C

2.3: 40 percent / aq. ammonium chloride / tetrahydrofuran; hexane / 1 h / -15 - 20 °C

3.1: 70 percent / molecular sieves 4 Angstroem / tetrahydrofuran / 2 h / 20 °C

With potassium hydroxide; n-butyllithium; 4 A molecular sieve; In tetrahydrofuran; ethanol; hexane;

DOI:10.1002/jhet.5570410612

Reference yield:

1-(3,3-diethoxypropyl)-1H-pyrazole (847818-52-4) → 1-(3,3-diethoxypropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (847818-78-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / 5 - 20 °C

1.2: trimethylborate / tetrahydrofuran; hexane / 0.5 h / -70 °C

1.3: 40 percent / aq. ammonium chloride / tetrahydrofuran; hexane / 1 h / -15 - 20 °C

2.1: 70 percent / molecular sieves 4 Angstroem / tetrahydrofuran / 2 h / 20 °C

With n-butyllithium; 4 A molecular sieve; In tetrahydrofuran; hexane;

DOI:10.1002/jhet.5570410612

upstream raw materials:

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

C₁₀H₁₉BN₂O₄

3-bromopropinaldehyde diethyl acetal

1-(3,3-diethoxypropyl)-1H-pyrazole

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