5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid

Name: 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid
Brand: ChemScene
Availability: InStock
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CAS No. 50593-92-5
Cat. No. CS-W002580
Purity≥96%
MDL No.MFCD00238866

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid|CS-W002580

Structure of 50593-92-5

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General Information

CAS No. 50593-92-5
Cat. No. CS-W002580
Purity ≥96%
MDL No. MFCD00238866
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₆H₅BrN₂O₂S
Molecular Weight 249.09
Synonym(s) 5-Bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
SMILES CSc1ncc(c(n1)C(=O)O)Br

Description

5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid features a pyrimidine core bearing bromine, methylthio, and carboxylic acid substituents at strategic positions. This electron-deficient scaffold integrates readily into synthetic sequences requiring halogenation or sulfur-directed functionalization. The carboxylic acid group enables direct coupling or salt formation, enhancing solubility and reactivity in diverse reaction media.

Application

5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid serves as a versatile building block in heterocyclic synthesis, enabling efficient access to substituted pyrimidines via palladium-catalyzed cross-coupling. The bromo group facilitates C–C bond formation, while the methylthio and carboxylic acid functionalities offer orthogonal reactivity for further derivatization. Its bench-stable nature and compatibility with standard purification methods make it well-suited for iterative synthesis in medicinal chemistry and process development workflows.

Synthesis

Route1
- 90994-06-2
- In-stock
  
  4338-95-8
- ~%
- In-stock
  
  50593-92-5
References
- F. HOFFMANN-LA ROCHE AG Patent: WO2007/88014 A1, 2007 ; Location in patent: Page/Page column 30-31 ; WO 2007/088014 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 : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 63.08
LogP 1.6592
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Key Words

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5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid

CAS No. 50593-92-5

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