847818-71-7 | 1-(2-Methoxyethyl)-1H-pyrazole-4-boronic acid, pinacol ester

Packsize	Purity	Availability	Price	Discounted Price
250mg	98%	in stock	$15.00	$11.00
1g	98%	in stock	$28.00	$20.00
5g	98%	in stock	$86.00	$61.00
10g	98%	in stock	$172.00	$121.00
25g	98%	in stock	$386.00	$271.00

Description

• Catalog Number: AB48105
• Chemical Name: 1-(2-Methoxyethyl)-1H-pyrazole-4-boronic acid, pinacol ester
• CAS Number: 847818-71-7
• Molecular Formula: C12H21BN2O3
• Molecular Weight: 252.1177
• MDL Number: MFCD12405649
• SMILES: COCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C

Computed Properties

• Complexity: 283
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 18
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4

Upstream Synthesis Route

The synthesis of 1-(2-Methoxyethyl)-1H-pyrazole-4-boronic acid, pinacol ester can be achieved via the following synthetic route:

1. **Synthesis of Pyrazole Core**: Begin with the construction of the pyrazole ring through a condensation reaction between the appropriate hydrazine and 1,3-dicarbonyl compound.

2. **Alkylation**: Introduce the 2-methoxyethyl side chain at the N-1 position of the pyrazole ring through an alkylation reaction using 2-Chloroethyl methyl ether as the alkylating agent under basic conditions.

3. **Borylation**: Implement a borylation reaction at the 4-position of the pyrazole ring, typically through a Miyaura borylation reaction using an aryl halide precursor and a bis(pinacolato)diboron reagent under palladium catalysis.

4. **Isolation and Purification**: After the borylation step, isolate the borylated product and purify it to get the desired 1-(2-Methoxyethyl)-1H-pyrazole-4-boronate ester.

5. **Derivatization to Pinacol Ester**: Convert the boronic acid functionality to its corresponding pinacol ester derivative through esterification with pinacol in the presence of a suitable catalyst.

Each step should be monitored by appropriate analytical techniques like NMR, GC-MS, or HPLC to ensure the purity of the intermediates and the final product.