1093860-48-0 | Methyl 6-chloropyridazine-4-carboxylate

Packsize	Purity	Availability	Price	Discounted Price
100mg	98%	in stock	$10.00	$7.00
250mg	98%	in stock	$13.00	$9.00
1g	98%	in stock	$16.00	$12.00
5g	98%	in stock	$62.00	$43.00
10g	98%	in stock	$113.00	$80.00
25g	98%	in stock	$282.00	$198.00
100g	98%	in stock	$1,128.00	$790.00

Description

• Catalog Number: AB46549
• Chemical Name: Methyl 6-chloropyridazine-4-carboxylate
• CAS Number: 1093860-48-0
• Molecular Formula: C6H5ClN2O2
• Molecular Weight: 172.5691
• MDL Number: MFCD16660968
• SMILES: COC(=O)c1cnnc(c1)Cl

Computed Properties

• Complexity: 154
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• XLogP3: 0.7

Upstream Synthesis Route

The synthesis route for Methyl 6-chloropyridazine-4-carboxylate would involve the following steps:

1. **Synthesis of Pyridazine Ring**: Begin with the reaction between a 1,4-diketone (such as 2,3-butanedione) and hydrazine (NH2-NH2) to synthesize a pyridazine ring via the formation of a hydrazone intermediate and subsequent ring closure.

2. **Chlorination**: Introduce a chlorine atom at the 6-position of the pyridazine ring using an appropriate chlorinating agent such as N-chlorosuccinimide (NCS) or thionyl chloride (SOCl2) under controlled temperature conditions to obtain 6-chloropyridazine.

3. **Carboxylation**: The 4-position of the 6-chloropyridazine ring can be functionalized to introduce a carboxylic acid group through an oxidative carboxylation reaction using CO2 in the presence of a palladium catalyst and a base, yielding 6-chloropyridazine-4-carboxylic acid.

4. **Esterification**: Finally, esterify the 6-chloropyridazine-4-carboxylic acid by reacting it with methanol in the presence of a condensing agent such as sulfuric acid or an acid catalyst like p-toluenesulfonic acid (p-TsOH) to produce Methyl 6-chloropyridazine-4-carboxylate.

Optimization of each step in terms of yield, purity, and reaction conditions is necessary for an efficient synthetic route. It is also important to note that all chemical reactions involved should be properly monitored, and hazardous conditions and byproducts must be managed according to safety protocols.