151049-87-5 | 3-Bromo-1-methyl-1H-pyrazole

Packsize	Purity	Availability	Price	Discounted Price
250mg	95%	in stock	$5.00	$4.00
1g	95%	in stock	$9.00	$7.00
5g	≥97%	in stock	$26.00	$18.00
10g	95%	in stock	$31.00	$22.00
15g	95%	in stock	$46.00	$32.00
25g	95%	in stock	$73.00	$51.00

Description

• Catalog Number: AA76335
• Chemical Name: 3-Bromo-1-methyl-1H-pyrazole
• CAS Number: 151049-87-5
• Molecular Formula: C4H5BrN2
• Molecular Weight: 160.9999
• MDL Number: MFCD11110668
• SMILES: Cn1ccc(n1)Br

Computed Properties

• Complexity: 66.7
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 7
• Hydrogen Bond Acceptor Count: 1
• XLogP3: 1.3

Upstream Synthesis Route

The synthesis of 3-Bromo-1-methyl-1H-pyrazole typically involves the following steps:

1. **Synthesis of Hydrazine Derivative**: Start with the appropriate ketone or aldehyde precursor to obtain the methyl hydrazine derivative. This could involve the reaction of a methyl ketone with hydrazine (NH2NH2) to form the corresponding hydrazone.

2. **Cyclization**: Perform an acid-catalyzed cyclization of the resulting hydrazone to obtain the 1-methylpyrazole ring. This typically involves heating the hydrazone with an acid like hydrochloric acid (HCl) to induce ring closure.

3. **Bromination**: Subject the 1-methylpyrazole to bromination using a brominating agent, such as N-bromosuccinimide (NBS) or elemental bromine (Br2) in the presence of a catalyst or under photolysis conditions to introduce the bromo substituent at the 3-position of the pyrazole ring. The reaction conditions should be carefully controlled to prevent di-bromination or other side reactions.

This is a general route and it may require optimization depending on the specific starting materials and reaction conditions used. Safety precautions must also be observed when handling and reacting hazardous materials like hydrazine and bromine.