933041-13-5 | 4-Bromo-6-chloropyridazin-3(2h)-one

Packsize	Purity	Availability	Price	Discounted Price
250mg	98%	in stock	$8.00	$5.00
1g	98%	in stock	$10.00	$7.00
5g	98%	in stock	$37.00	$26.00
10g	98%	in stock	$71.00	$50.00
25g	98%	in stock	$128.00	$90.00

Description

• Catalog Number: AD01574
• Chemical Name: 4-Bromo-6-chloropyridazin-3(2h)-one
• CAS Number: 933041-13-5
• Molecular Formula: C4H2BrClN2O
• Molecular Weight: 209.42848
• MDL Number: MFCD21364604
• SMILES: Clc1cc(Br)c(=O)[nH]n1

Computed Properties

• Complexity: 211
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 9
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• XLogP3: 1.2

Upstream Synthesis Route

The upstream synthesis route of 4-Bromo-6-chloropyridazin-3(2H)-one typically begins with the formation of the pyridazine ring itself. Here is a concise outline of the steps involved:

1. Start with an appropriately substituted 1,4-dicarbonyl compound that will form the pyridazine ring upon cyclization. In this case, a compound with the necessary chloro and bromo substituents in the appropriate positions should be selected or synthesized.

2. Use a suitable amine, such as hydrazine (NH2-NH2), to facilitate the ring closure through a condensation reaction with the 1,4-dicarbonyl precursor. The use of hydrazine would lead to the formation of the pyridazine ring.

3. The position of the substituents is directed by the initial dicarbonyl compound used. The efficient synthesis would design a route to place the chloro and bromo substituents on the starting material in the correct position for the corresponding chloro and bromo groups in the final pyridazinone structure.

4. After the formation of the pyridazine ring, an oxidation step is required to convert the pyridazine to pyridazinone. This can be achieved by using an oxidizing agent such as bleach (NaOCl) or hydrogen peroxide (H2O2) to form the desired pyridazin-3(2H)-one.

5. If the chloro and bromo substituents were not placed in the initial steps, selective halogenation reactions would be necessary to introduce the bromo and chloro groups at the 4 and 6 positions, respectively. This step may require regioselective chlorination and bromination reactions, potentially using NBS (N-bromosuccinimide) for bromination and suitable chlorinating reagents for chlorination.

6. Any protecting groups used to shield other reactive sites during halogenation would be removed to yield the target molecule, 4-Bromo-6-chloropyridazin-3(2H)-one.

Each step should be carefully monitored to ensure the correct regiochemistry, and necessary purification methods like column chromatography or recrystallization should be employed after each step to obtain pure compounds prior to proceeding to the next step.