847818-55-7 | 1-Methyl-1H-pyrazole-4-boronic acid

Packsize	Purity	Availability	Price	Discounted Price
250mg	98%	in stock	$5.00	$4.00
1g	98%	in stock	$6.00	$5.00
5g	98%	in stock	$18.00	$13.00
10g	98%	in stock	$33.00	$24.00
25g	98%	in stock	$82.00	$58.00
100g	98%	in stock	$327.00	$229.00

Description

• Catalog Number: AB43394
• Chemical Name: 1-Methyl-1H-pyrazole-4-boronic acid
• CAS Number: 847818-55-7
• Molecular Formula: C4H7BN2O2
• Molecular Weight: 125.9216
• MDL Number: MFCD09414709
• SMILES: Cn1ncc(c1)B(O)O

Computed Properties

• Complexity: 101
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 9
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 2
• Rotatable Bond Count: 1

Upstream Synthesis Route

The upstream synthesis route of 1-Methyl-1H-pyrazole-4-boronic acid involves several key steps:

1. **Synthesis of 1-methylpyrazole**: Start with a suitable ketone such as acetone or an equivalent aldehyde, reacting with hydrazine to form the corresponding hydrazone. The hydrazone then undergoes cyclization under acidic conditions to form the 1-methylpyrazole.

2. **Halogenation**: Subject the 1-methylpyrazole to halogenation, typically bromination or chlorination, to introduce a halogen on the 4-position (4-bromo or 4-chloro-1-methyl-1H-pyrazole).

3. **Boronate formation**: Utilize a boronic acid synthesis route where the 4-halo-1-methyl-1H-pyrazole undergoes a boronation reaction, typically using a boron trihalide (like BBr_3 or BCl_3) or an equivalent boron source in the presence of a mediator such as magnesium metal or via a palladium-catalyzed cross-coupling reaction with a boronic acid or ester.

4. **Hydrolysis**: If a boronic ester intermediate is formed, it should be hydrolyzed to yield the final product, 1-Methyl-1H-pyrazole-4-boronic acid.

The specific reagents, solvent systems, temperatures, and reaction conditions would depend on the substrates and reactants' specific properties employed at each step. It is also essential to purify the intermediates and final product using appropriate chromatographic or crystallization techniques to achieve the desired purity for 1-Methyl-1H-pyrazole-4-boronic acid.