CAS 929617-38-9

1,1-Dimethylethyl 5-bromo-6-nitro-1H-indazole-1-carboxylate

Description:

1,1-Dimethylethyl 5-bromo-6-nitro-1H-indazole-1-carboxylate, with the CAS number 929617-38-9, is a chemical compound characterized by its indazole core, which is a five-membered heterocyclic structure containing two nitrogen atoms. The presence of a bromo group at the 5-position and a nitro group at the 6-position introduces significant reactivity and polarity, making it useful in various synthetic applications. The ester functional group, indicated by the carboxylate moiety, suggests potential for further chemical transformations, such as hydrolysis or transesterification. The tert-butyl group (1,1-dimethylethyl) enhances the compound's lipophilicity, potentially influencing its solubility and biological activity. This compound may be of interest in medicinal chemistry and material science due to its unique structural features, which can affect its interaction with biological targets or its utility in organic synthesis. As with many such compounds, safety and handling precautions should be observed, given the presence of halogen and nitro functionalities, which can impart toxicity or environmental concerns.

Formula: C₁₂H₁₂BrN₃O₄

InChI: InChI=1S/C12H12BrN3O4/c1-12(2,3)20-11(17)15-9-5-10(16(18)19)8(13)4-7(9)6-14-15/h4-6H,1-3H3

InChI key: InChIKey=BMMXFCFYXWCHKT-UHFFFAOYSA-N

SMILES: C(OC(C)(C)C)(=O)N1C=2C(=CC(Br)=C(N(=O)=O)C2)C=N1

Synonyms:

• 1H-Indazole-1-carboxylic acid, 5-bromo-6-nitro-, 1,1-dimethylethyl ester
• 1,1-Dimethylethyl 5-bromo-6-nitro-1H-indazole-1-carboxylate