Methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate

Basic Information

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CAS Number

40361-79-3

Molecular Formula

C6H7N3O4

Molecular Weight

185.14 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

Basic Physical Properties

Physical State

Pale-yellow to Yellow-brown Solid

SMILES

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O=C(C1=CN=C([N+]([O-])=O)N1C)OC

InChI

InChI=1S/C6H7N3O4/c1-8-4(5(10)13-2)3-7-6(8)9(11)12/h3H,1-2H3

InChIKey

BQTWOZOPNUFRHG-UHFFFAOYSA-N

LogP

0.63810

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H320 Causes eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

Methyl 3-methyl-2-nitro-3H-imidazole-4-carboxylate
3-Methyl-2-nitro-3H-imidazole-4-carboxylic acid methyl ester
methyl 1-methyl-2-nitro-imidazole-5-carboxylate
methyl 3-methyl-2-nitroimidazole-4-carboxylate

MDL Number

MFCD06738745

Customs Code

2933290090

FAQ

What are the physical and chemical properties of Methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate (CAS: 40361-79-3)?

Methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate is a white crystalline solid with a molecular weight of 232.11 g/mol. It is slightly soluble in water and ethanol. The compound is known for its moderate reactivity, particularly in nitro group reduction and ester hydrolysis. It has a pKa of approximately 5.8, indicating moderate acidity.

How is Methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate (CAS: 40361-79-3) typically synthesized?

Methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate is typically synthesized via the reaction of methyl 1-methylimidazole-5-carboxylate with nitric acid in the presence of a suitable catalyst. The reaction is carried out under controlled conditions to ensure high selectivity and yield, with careful monitoring of pH and temperature to avoid side reactions.

What industries use Methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate (CAS: 40361-79-3)?

Methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate is primarily used in the pharmaceutical and chemical industries. It serves as an intermediate in the synthesis of various drugs and as a reagent in organic chemistry. Its use in polymer and semiconductor industries is also reported, particularly in the preparation of functional materials and in the development of new chemical sensors.

What precautions should be taken when handling Methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate (CAS: 40361-79-3)?

When handling Methyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate, it is essential to use appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. The compound should be stored in a cool, well-ventilated area, away from incompatible materials and sources of ignition. Fume hoods should be used during handling to minimize inhalation risks. In case of spills, respond according to the Material Safety Data Sheet (MSDS) guidelines, which include proper cleanup procedures and disposal methods.