CAS 877052-30-7

Ethyl 3-oxo-4-[(1-phenyl-1H-tetrazol-5-yl)thio]butanoate

Description:

Ethyl 3-oxo-4-[(1-phenyl-1H-tetrazol-5-yl)thio]butanoate, identified by its CAS number 877052-30-7, is a chemical compound characterized by its unique structure that includes an ethyl ester functional group, a ketone, and a thioether moiety linked to a phenyl-substituted tetrazole. This compound typically exhibits properties associated with both ester and thioether functionalities, such as moderate solubility in organic solvents and potential reactivity due to the presence of the carbonyl group. The tetrazole ring contributes to its stability and may enhance biological activity, making it of interest in pharmaceutical research. The presence of the phenyl group can also influence its electronic properties and interactions with biological targets. Overall, this compound's structural features suggest potential applications in medicinal chemistry, particularly in the development of novel therapeutic agents. However, specific physical and chemical properties such as melting point, boiling point, and spectral data would require empirical measurement or literature reference for precise characterization.

Formula: C₁₃H₁₄N₄O₃S

InChI: InChI=1S/C13H14N4O3S/c1-2-20-12(19)8-11(18)9-21-13-14-15-16-17(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChI key: InChIKey=SNZXWTBGSXLIKU-UHFFFAOYSA-N

SMILES: S(CC(CC(OCC)=O)=O)C=1N(N=NN1)C2=CC=CC=C2

Synonyms:

• Ethyl 3-oxo-4-[(1-phenyl-1H-tetrazol-5-yl)thio]butanoate
• Butanoic acid, 3-oxo-4-[(1-phenyl-1H-tetrazol-5-yl)thio]-, ethyl ester