5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid

Basic Information

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CAS Number

50593-92-5

Molecular Formula

C6H5BrN2O2S

Molecular Weight

249.09 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Physical State

Pale-yellow to Yellow-brown Solid

Melting Point

177°C

Boiling Point

414.5°C at 760 mmHg

Density

1.91

Flash Point

204.5℃

Refractive Index

1.677

SMILES

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CSC1=NC=C(C(=N1)C(=O)O)Br

InChI

InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)

InChIKey

YJEWVVYJOJJLBP-UHFFFAOYSA-N

LogP

1.6592000000000002

Topological Polar Surface Area

63.08 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

181

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

AC-2916
NSC-157318
FT-0648896
5-bromo-2-(methylthio)-4-pyrimidinecarboxylic acid
5-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylic acid
YJEWVVYJOJJLBP-UHFFFAOYSA-N
5-bromanyl-2-methylsulfanyl-pyrimidine-4-carboxylic acid
Maybridge4_003348
Z1269178118
5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid, 97%
2-Methylthio-5-brompyrimidin-4-carbonsaure
B3829
5-Bromo-2-(methylthio)pyrimidine-4-carboxylicacid
A7500
NCGC00175942-01
CL1907
J-516847
50593-92-5
AM20100240
HMS1530I04
C6H5BrN2O2S
SY003334
CS-W002580
3W-0283
5-bromo-2-(methylthio)pyrimidine4-carboxylic acid
MFCD00238866
5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid
4-pyrimidinecarboxylic acid, 5-bromo-2-(methylthio)-
PB32203
5-Bromo-2-methylsulfanyl-pyrimidine-4-carboxylic acid
5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid

MDL Number

MFCD00238866

Customs Code

2933599090

FAQ

What are the physical and chemical properties of 5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid (CAS: 50593-92-5)?

5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid is a white crystalline solid with a molecular weight of approximately 234.04 g/mol. It is slightly soluble in water and more soluble in organic solvents like ethanol and acetone. This compound is known for its low reactivity in aqueous solutions but can be quite reactive in organic solvents. It displays significant stability under normal storage conditions but requires careful handling to prevent unwanted side reactions.

How is 5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid (CAS: 50593-92-5) typically synthesized?

5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid is typically synthesized through the bromination of 2-(methylthio)-4-pyrimidinecarboxylic acid. This process often involves the use of bromine in an appropriate solvent, such as acetic anhydride, under anhydrous conditions. The reaction is highly selective and yields the desired product with good efficiency. Post-synthesis purification is usually achieved by recrystallization from an appropriate solvent.

What industries use 5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid (CAS: 50593-92-5)?

5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid is used in a variety of industries. In the pharmaceutical industry, it serves as a precursor for the synthesis of biologically active compounds. It is also utilized in the production of organic semiconductors, where its unique electronic properties are leveraged. Additionally, it has applications in the development of sensors due to its reactivity and specificity in certain chemical environments.

What precautions should be taken when handling 5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid (CAS: 50593-92-5)?

When handling 5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid, it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. This compound should be stored in a cool, dry place away from direct sunlight and heat sources. Laboratory handling should be conducted in a well-ventilated area or a fume hood due to its potential volatility. In case of a spill, it is advised to clean up the area using appropriate absorbent materials and consult the Safety Data Sheet (SDS) for further guidance.