Methyl 5-bromo-2-(methylthio)pyrimidine-4-carboxylate

Name: Methyl 5-bromo-2-(methylthio)pyrimidine-4-carboxylate
Brand: ChemScene
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CAS No. 50593-91-4
Cat. No. CS-W003245
Molecule weight263.11
Purity≥97%
MDL No.MFCD05664428

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FedEx Limited Quantities Ground	$0.00
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Methyl 5-bromo-2-(methylthio)pyrimidine-4-carboxylate|CS-W003245

Structure of 50593-91-4

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General Information

CAS No. 50593-91-4
Cat. No. CS-W003245
Purity ≥97%
MDL No. MFCD05664428
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₇BrN₂O₂S
Molecular Weight 263.11
Synonym(s) Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate
SMILES O=C(C1=NC(SC)=NC=C1Br)OC

Description

Methyl 5-bromo-2-(methylthio)pyrimidine-4-carboxylate features a brominated pyrimidine core with a methylthio group at C2 and a methyl ester at C4, enabling direct functionalization in cross-coupling and heterocyclic synthesis. This bench-stable reagent integrates readily into advanced building blocks for pharmaceutical and agrochemical development.

Application

Methyl 5-bromo-2-(methylthio)pyrimidine-4-carboxylate serves as a versatile building block in heterocyclic synthesis, enabling palladium-catalyzed cross-coupling reactions at the C5 bromine site. The methylthio group at C2 provides orthogonal reactivity for selective transformations, while the ester functionality supports further derivatization. This compound exhibits excellent bench stability and facilitates efficient purification, making it well-suited for iterative synthesis of pyrimidine-based scaffolds relevant to medicinal chemistry and agrochemical development.

Synthesis

Route1
- 67-56-1
- In-stock
  
  50593-92-5
- ~80%
- In-stock
  
  50593-91-4
References
- CANCER RESEARCH TECHNOLOGY LIMITED; HOELDER, Swen; BLAGG, Julian; SOLANKI, Savade; WOODWARD, Hannah; NAUD, Sebastian; BAVETSIAS, Vassilios; SHELDRAKE, Peter; INNOCENTI, Paolo; CHEUNG, Jack; ATRASH, Butrus Patent: WO2014/37750 A1, 2014 ; Location in patent: Paragraph 00149; 0046-0050 ;
Route2
- In-stock
  
  50593-92-5
- ~%
- In-stock
  
  50593-91-4
References
- Pierre, Fabrice; O'Brien, Sean E.; Haddach, Mustapha; Bourbon, Pauline; Schwaebe, Michael K.; Stefan, Eric; Darjania, Levan; Stansfield, Ryan; Ho, Caroline; Siddiqui-Jain, Adam; Streiner, Nicole; Rice, William G.; Anderes, Kenna; Ryckman, David M. Bioorganic and Medicinal Chemistry Letters, 2011 , vol. 21, # 6 p. 1687 - 1691

Safety Information

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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

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Computational Chemistry Data

TPSA 52.08
LogP 1.7476
H_Acceptors 5
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Key Words

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Methyl 5-bromo-2-(methylthio)pyrimidine-4-carboxylate

CAS No. 50593-91-4

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