CAS 1000068-67-6

1-(1,1-Dimethylethyl) 2-borono-5-nitro-1H-indole-1-carboxylate

Description:

1-(1,1-Dimethylethyl) 2-borono-5-nitro-1H-indole-1-carboxylate, with CAS number 1000068-67-6, is a chemical compound that features a complex structure incorporating an indole ring, a boronic acid moiety, and a nitro group. This compound is characterized by its boron atom, which is typically involved in various chemical reactions, particularly in Suzuki coupling reactions, making it valuable in organic synthesis. The presence of the nitro group suggests potential reactivity and the ability to participate in electrophilic aromatic substitution reactions. The tert-butyl group (1,1-dimethylethyl) contributes to the compound's hydrophobic characteristics, potentially influencing its solubility and interaction with biological systems. Additionally, the carboxylate functional group indicates that the compound may exhibit acidic properties. Overall, this compound's unique structural features make it of interest in medicinal chemistry and materials science, particularly in the development of pharmaceuticals and agrochemicals.

Formula: C₁₃H₁₅BN₂O₆

InChI: InChI=1S/C13H15BN2O6/c1-13(2,3)22-12(17)15-10-5-4-9(16(20)21)6-8(10)7-11(15)14(18)19/h4-7,18-19H,1-3H3

InChI key: InChIKey=XALVHLSGJNNUFQ-UHFFFAOYSA-N

SMILES: C(OC(C)(C)C)(=O)N1C=2C(C=C1B(O)O)=CC(N(=O)=O)=CC2

Synonyms:

• 1-(1,1-Dimethylethyl) 2-borono-5-nitro-1H-indole-1-carboxylate
• 1H-Indole-1-carboxylic acid, 2-borono-5-nitro-, 1-(1,1-dimethylethyl) ester