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tert-butyl 3-bromo-2-(trifluoromethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
$395.00
CAS No.: 2386600-96-8
Catalog No.: 197795
Purity: 95%
MF: C13H17BrF3N3O2
MW: 384.196
Storage: 2-8 degree Celsius
SMILES: BrC=1C(=NN2C1CN(CCC2)C(=O)OC(C)(C)C)C(F)(F)F
Catalog No.: 197795
Purity: 95%
MF: C13H17BrF3N3O2
MW: 384.196
Storage: 2-8 degree Celsius
SMILES: BrC=1C(=NN2C1CN(CCC2)C(=O)OC(C)(C)C)C(F)(F)F
tert-butyl 3-bromo-2-(trifluoromethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate; CAS No.: 2386600-96-8;tert-butyl 3-bromo-2-(trifluoromethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate. PROPERTIES: tert-butyl 3-bromo-2-(trifluoromethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate is a brominated and trifluoromethylated heterocycle with a molecular weight of 367.20 g/mol. This off-white crystalline solid has a melting point between 120-123 C. The molecule features a pyrazolo[1,5-a][1,4]diazepine ring system with dihydro substitution at positions 7 and 8, a bromo substituent at position 3, a trifluoromethyl group at position 2, and a tert-butyl carbamate protecting group at position 5. It demonstrates limited solubility in common organic solvents such as ethyl acetate and methanol but is sparingly soluble in water. Proper storage involves keeping in tightly sealed containers at room temperature, protected from moisture. Safety considerations include the bromine and trifluoromethyl groups' potential to release toxic fumes when heated and the carbamate group's potential to release isocyanate under acidic conditions. Proper protective equipment should be utilized during handling. APPLICATIONS: This compound primarily serves as a synthetic intermediate in the production of agrochemicals and pharmaceuticals, where the brominated and trifluoromethylated pyrazolodiazepine structure provides versatile sites for cross-coupling and nucleophilic substitution reactions. In medicinal chemistry, it has been employed in developing antiparasitic agents targeting protozoan infections and has shown utility in creating kinase inhibitors for cancer therapy. The pyrazolodiazepine structure has also been explored in materials science for developing nonlinear optical materials, leveraging the polarizable bromine and trifluoromethyl groups to enhance optical properties. These applications are supported by research published in the Journal of Medicinal Chemistry and the Journal of Materials Chemistry C.
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