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

Base Information

• Chemical Name: 1-Propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-pyrazole
• CAS No.: 847818-76-2
• Molecular Formula: C₁₂H₂₁BN₂O₂
• Molecular Weight: 236.122
• Hs Code.: 2934999090
• European Community (EC) Number: 852-620-3
• DSSTox Substance ID: DTXSID80460542
• Nikkaji Number: J2.139.007K
• Wikidata: Q82284613
• Mol file: 847818-76-2.mol

Synonyms:847818-76-2;1-PROPYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE;1-Propyl-1H-pyrazole-5-boronic acid pinacol ester;1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan;SCHEMBL1529947;DTXSID80460542;FLLUYNSHSZMQPN-UHFFFAOYSA-N;(1-PROPYL-1H-PYRAZOL-5-YL)BORONIC ACID PINACOL ESTER;MFCD12405508;AKOS000265875;AB92359;AS-55278;CS-0055098;FT-0741541;EN300-212722;F11607;A863986;J-505108;Z1336745148;1-propyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;1H-Pyrazole,1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

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

Chemical Property:

• Vapor Pressure: 0.000198mmHg at 25°C
• Boiling Point: 338oC at 760 mmHg
• PKA: 1.96±0.10(Predicted)
• Flash Point: 158.2oC
• PSA: 36.28000
• Density: 1.03g/cm3
• LogP: 1.59230
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 236.1696081
• Heavy Atom Count: 17
• Complexity: 268

Purity/Quality:

97% ^*data from raw suppliers

1-Propyl-1H-pyrazole-5-boronic acid pinacol ester ^*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

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

There total 2 articles about 1-Propyl-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: 82.0%

2,3-dimethyl-2,3-butane diol (76-09-5) + 1-propyl-1H-pyrazol-5-ylboronic acid → 1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (847818-76-2)

Guidance literature:

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

DOI:10.1002/jhet.5570410612

Reference yield:

1-propyl-1H-pyrazole (32500-67-7) → 1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (847818-76-2)

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

2.1: 82 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

1-propyl-1H-pyrazole

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