CAS 4391-99-5

Ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate

Description:

Ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate, with the CAS number 4391-99-5, is a chemical compound that belongs to the class of pyrrole derivatives. This compound features a pyrrole ring, which is a five-membered aromatic heterocycle containing nitrogen. The presence of a formyl group (-CHO) and an ethyl ester group (-COOEt) contributes to its reactivity and potential applications in organic synthesis. The dimethyl substitutions at the 3 and 4 positions of the pyrrole ring enhance its steric properties and influence its electronic characteristics. Ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate can participate in various chemical reactions, including condensation and cycloaddition reactions, making it valuable in the synthesis of more complex organic molecules. Its unique structure may also impart specific biological activities, although detailed studies would be necessary to elucidate any such properties. Overall, this compound is of interest in both synthetic organic chemistry and potential pharmaceutical applications.

Formula: C₁₀H₁₃NO₃

InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)9-7(3)6(2)8(5-12)11-9/h5,11H,4H2,1-3H3

InChI key: InChIKey=JOTQAIVFNWNMHR-UHFFFAOYSA-N

SMILES: C(OCC)(=O)C=1NC(C=O)=C(C)C1C

Synonyms:

• 1H-Pyrrole-2-carboxylic acid, 5-formyl-3,4-dimethyl-, ethyl ester
• Pyrrole-2-carboxylic acid, 5-formyl-3,4-dimethyl-, ethyl ester
• Ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
• 3,4-Dimethyl-2-ethoxycarbonyl-5-formylpyrrole
• Ethyl 5-formyl-3,4-dimethylpyrrole-2-carboxylate

Ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate

CAS: 4391-99-5

Ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate is a conformationally restricted pyrrole derivative that has been synthesized as the dihydrate. It is a layered compound with a centrosymmetric crystal structure. The molecule has two imine groups and a phenyl ring connected to the central carbon atom by two hydrogen bonds. The hydrazone group also forms hydrogen bonds with the carbonyl group of the adjacent molecule, which is stabilized by resonance.

Formula: C₁₀H₁₃NO₃

Purity: Min. 95%

Molecular weight: 195.21 g/mol

Ref: 3D-EAA39199