4,6-Dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

Name: 4,6-Dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 98141-42-5
Cat. No. CS-0051102
Purity≥97%
MDL No.None

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4,6-Dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine|CS-0051102

Structure of 98141-42-5

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General Information

CAS No. 98141-42-5
Cat. No. CS-0051102
Purity ≥97%
MDL No. None
Storage -20°C, sealed storage, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₆H₄Cl₂N₄
Molecular Weight 203.03
Synonym(s) 4,6-Dichloro-1-methyl-pyrazolo3,4-dpyrimidine
SMILES CN1N=CC2=C(Cl)N=C(Cl)N=C12

Description

4,6-Dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine features a fused pyrazolopyrimidine core with two chlorine substituents at electron-deficient positions, enabling selective functionalization in transition-metal-catalyzed cross-coupling reactions. The methyl group enhances solubility and stability under standard conditions, while the dichloro substitution pattern facilitates efficient incorporation into bioactive scaffolds. This compound serves as a key intermediate for pharmaceutical and agrochemical development.

Application

4,6-Dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine serves as a versatile building block in medicinal chemistry, enabling efficient construction of purine-like scaffolds. The dichloro substitution pattern facilitates nucleophilic aromatic substitution under mild conditions, allowing for selective derivatization at C4 and C6 positions. Its bench-stable crystalline form and compatibility with diverse functional groups make it ideal for parallel synthesis campaigns targeting kinase inhibitors and antiviral agents.

Synthesis

Route1
- 5401-15-0
- ~73%
- In-stock
  
  98141-42-5
References
- PROGENICS PHARMACEUTICALS, INC.; HAN, Amy, Qi; WANG, Eric; GAUSS, Carla; XIE, Walter; COBURN, Glen; DEMUYS, Jean-Marc Patent: WO2010/118367 A2, 2010 ; Location in patent: Page/Page column 94 ;
Route2
- 60-34-4
- In-stock
  
  50270-27-4
- ~%
- In-stock
  
  98141-42-5
References
- US2008/234262 A1, ; Page/Page column 83-84 ;
Route3
- In-stock
  
  5334-41-8
- 503-38-8
- ~39%
- In-stock
  
  98141-42-5
References
- Roecker, Anthony J.; Mercer, Swati P.; Harrell, C. Meacham; Garson, Susan L.; Fox, Steven V.; Gotter, Anthony L.; Prueksaritanont, Thomayant; Cabalu, Tamara D.; Cui, Donghui; Lemaire, Wei; Winrow, Christopher J.; Renger, John J.; Coleman, Paul J. Bioorganic and Medicinal Chemistry Letters, 2014 , vol. 24, # 9 p. 2079 - 2085

Safety Information

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GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 2811
Class : 6.1	Packing Group : Ⅲ
Hazard Statements : H301
Precautionary Statements : P264-P270-P330-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 43.6
LogP 1.6701
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

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4,6-Dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CAS No. 98141-42-5

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