867130-58-3 | 6-Oxo-1,6-dihydropyridazine-4-carboxylic acid

Packsize	Purity	Availability	Price	Discounted Price
250mg	95%	in stock	$32.00	$22.00
1g	95%	in stock	$37.00	$26.00
5g	95%	in stock	$160.00	$112.00

Description

• Catalog Number: AB50639
• Chemical Name: 6-Oxo-1,6-dihydropyridazine-4-carboxylic acid
• CAS Number: 867130-58-3
• Molecular Formula: C5H4N2O3
• Molecular Weight: 140.0969
• MDL Number: MFCD08437486
• SMILES: OC(=O)c1cn[nH]c(=O)c1

Computed Properties

• Complexity: 241
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 2
• Rotatable Bond Count: 1
• XLogP3: -1

Upstream Synthesis Route

The synthesis of 6-Oxo-1,6-dihydropyridazine-4-carboxylic acid can be achieved through a multistep reaction pathway:

1. Start with the appropriate diketone, such as a 1,4-diketo compound, which can serve as the precursor for the pyridazine ring.

2. Condense the diketone with hydrazine (NH2-NH2) to form the pyridazine ring via a cyclization reaction, producing the corresponding 1,6-dihydropyridazine derivative.

3. Oxidize the 1,6-dihydropyridazine derivative to introduce the carbonyl group at the 6-position, forming the 6-oxo-1,6-dihydropyridazine structure.

4. Introduce the carboxylic acid functionality at the 4-position by a suitable method, such as a nucleophilic substitution reaction if a leaving group is present, or by direct carboxylation under appropriate conditions if the position is activated for such a transformation.

Each of these steps may require optimization of reaction conditions, such as solvent choice, temperature control, and utilization of catalysts, to improve yield and selectivity. Additionally, intermediate purification steps may be necessary to ensure the desired product.