42754-96-1 | 4,6-Dichloro-1H-pyrazolo[3,4-d]pyrimidine

Packsize	Purity	Availability	Price	Discounted Price
250mg	97%	in stock	$8.00	$6.00
1g	97%	in stock	$13.00	$10.00
5g	97%	in stock	$45.00	$32.00
10g	97%	in stock	$86.00	$61.00
25g	97%	in stock	$142.00	$99.00

Description

• Catalog Number: AB66372
• Chemical Name: 4,6-Dichloro-1H-pyrazolo[3,4-d]pyrimidine
• CAS Number: 42754-96-1
• Molecular Formula: C5H2Cl2N4
• Molecular Weight: 189.0022
• MDL Number: MFCD09835493
• SMILES: Clc1nc(Cl)c2c(n1)[nH]nc2

Computed Properties

• Complexity: 155
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 1
• XLogP3: 2.1

Upstream Synthesis Route

To synthesize 4,6-Dichloro-1H-pyrazolo[3,4-d]pyrimidine, one would typically start with a diazotization reaction using 3,5-dichloroaniline as the starting material. The aniline is treated with sodium nitrite (NaNO2) in the presence of hydrochloric acid (HCl) to form the corresponding diazonium salt. This intermediate is then subjected to a heterocyclization reaction with formamidinesulfinic acid to form the pyrazolo[3,4-d]pyrimidine core.

The next step involves chlorination to introduce the chlorine atoms at the 4 and 6 positions of the pyrimidine ring. This can be achieved by treating the compound with phosphorus oxychloride (POCl3) or thionyl chloride (SOCl2) as chlorinating agents. The reaction is conducted at a high temperature, often under reflux conditions, to achieve the desired substitution.

Finally, purification steps such as recrystallization or column chromatography can be used to isolate the pure 4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine. Each step of the reaction should be monitored using appropriate analytical techniques like NMR, IR, and GC-MS to ensure the purity and structural integrity of the product.