Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate

Basic Information

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CAS Number

50593-91-4

Molecular Formula

C7H7BrN2O2S

Molecular Weight

263.12 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

67 °C

Water Solubility

Slightly soluble in water (0.42 g/L).

SMILES

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BrC1=CN=C(N=C1C(=O)OC)SC

InChI

InChI=1S/C7H7BrN2O2S/c1-12-6(11)5-4(8)3-9-7(10-5)13-2/h3H,1-2H3

InChIKey

MYZJIEWTRJTWCD-UHFFFAOYSA-N

LogP

1.7475999999999998

Topological Polar Surface Area

52.08 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

193

Safety Information

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GHS Hazard Pictograms

H317

Hazard Statement

H317 May cause an allergic skin reaction
Sensitization, Skin

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

Methyl 5-bromo-2-(methylthio)pyrimidine-4-carboxylate
Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate
Methyl5-Bromo-2-(methylthio)-4-pyrimidinecarboxylate
methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate
methyl 5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylate
METHYL 5-BROMO-2-(METHYLTHIO)-4-PYRIMIDINECARBOXYLATE
C7H7BrN2O2S
MYZJIEWTRJTWCD-UHFFFAOYSA-N
SBB102626
RP14808
FCH1376783
PB24885
TRA0057963

MDL Number

MFCD05664428

Customs Code

2933599090

FAQ

What regulatory guidelines apply to Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate (CAS: 50593-91-4)?

Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate (CAS: 50593-91-4) is regulated under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) for hazardous chemicals. It must comply with REACH regulations in the European Union, which require suppliers to register substances above one tonne per year. In the United States, FDA and EPA regulations apply, ensuring that the compound is used in compliance with environmental and health standards.

Are there alternatives to Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate in synthesis?

Alternative reagents for synthesizing similar compounds include methyl 5-bromo-2-(ethylsulfanyl)-4-pyrimidinecarboxylate or methyl 5-bromo-2-(phenylsulfanyl)-4-pyrimidinecarboxylate. These analogs can be used as substitutes depending on the specific requirements of the synthesis. Other common alternative reagents include various brominating agents and sulfides.

What is the market or research trend for Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate (CAS: 50593-91-4)?

The market for Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate is growing due to its applications in pharmaceuticals and agrochemicals. Research trends focus on its potential in drug discovery and as a precursor in the synthesis of other biologically active molecules. Emerging studies are exploring its use in developing new herbicides and fungicides, driven by increasing demand for sustainable agricultural practices.

How should waste containing Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate (CAS: 50593-91-4) be handled?

Waste containing Methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate should be collected in appropriate containers and stored in a secure location. Incineration is a common method for disposal, but professional waste disposal services are recommended to ensure compliance with environmental regulations. Environmental protection precautions include proper labeling, minimizing exposure, and following local guidelines for hazardous waste management.