4,6-Dichloro-2-(methylthio)-5-nitropyrimidine

Name: 4,6-Dichloro-2-(methylthio)-5-nitropyrimidine
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 1979-96-0
Cat. No. CS-W005709
Purity≥97%
MDL No.MFCD02323208

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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4,6-Dichloro-2-(methylthio)-5-nitropyrimidine|CS-W005709

Structure of 1979-96-0

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General Information

CAS No. 1979-96-0
Cat. No. CS-W005709
Purity ≥97%
MDL No. MFCD02323208
Storage -20°C, stored under nitrogen, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₅H₃Cl₂N₃O₂S
Molecular Weight 240.07
Synonym(s) 4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine-3
SMILES O=[N+](C1=C(Cl)N=C(SC)N=C1Cl)[O-]

Description

4,6-Dichloro-2-(methylthio)-5-nitropyrimidine features a trifunctional core enabling direct coupling in heterocyclic synthesis. The electron-deficient pyrimidine ring pairs with reactive chlorine sites and a methylthio group, facilitating selective substitution under mild conditions. This scaffold delivers high reactivity in cross-coupling and nucleophilic displacement reactions, particularly valuable in medicinal chemistry and agrochemical development workflows.

Application

4,6-Dichloro-2-(methylthio)-5-nitropyrimidine serves as a versatile building block in medicinal chemistry, enabling efficient construction of pyrimidine-based scaffolds. The dichloro substitution pattern facilitates sequential nucleophilic aromatic substitution, while the methylthio and nitro groups offer orthogonal reactivity for downstream functionalization. Bench-stable and compatible with standard purification methods, it supports scalable synthesis of heterocyclic intermediates.

Synthesis

Route1
- 1979-97-1
- ~94%
- In-stock
  
  1979-96-0
References
- Brinkman, John A.; Cheung, Adrian Wai-Hing; Firooznia, Fariborz; Guertin, Kevin Richard; Marcopulos, Nicholas; Qi, Lida; Racha, Jagdish Kumar; Sarabu, Ramakanth; Tan, Jenny; Tilley, Jefferson Wright Patent: US2007/270433 A1, 2007 ; Location in patent: Page/Page column 51 ; US 20070270433 A1
Route2
- In-stock
  
  1979-98-2
- ~%
- In-stock
  
  1979-96-0
References
- WO2011/119518 A1, ;

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 68.92
LogP 2.4135
H_Acceptors 5
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

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4,6-Dichloro-2-(methylthio)-5-nitropyrimidine

CAS No. 1979-96-0

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