structure of tert-Butyl 4-(5-bromo-3-(methoxycarbonyl)pyridin-2-yl)piperazine-1-carboxylate

tert-Butyl 4-(5-bromo-3-(methoxycarbonyl)pyridin-2-yl)piperazine-1-carboxylate

CAS No.: 1000018-22-3
M. Wt: 400.26800
M. Fa: C16H22BrN3O4
InChI Key: YOCDALHJYLXODI-UHFFFAOYSA-N

Names and Identifiers of 1000018-22-3

CAS Number

1000018-22-3

IUPAC Name

tert-butyl 4-(5-bromo-3-methoxycarbonylpyridin-2-yl)piperazine-1-carboxylate

InChI

InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(14(21)23-4)9-11(17)10-18-13/h9-10H,5-8H2,1-4H3

InChIKey

YOCDALHJYLXODI-UHFFFAOYSA-N

Canonical SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=N2)Br)C(=O)OC

Physical and chemical properties of 1000018-22-3

Acidity coefficient

4.02±0.39(Predicted)

Boiling Point

484.9±45.0 °C(Predicted)

Density

1.393±0.06 g/cm3(Predicted)

Exact Mass

399.07900

LogP

2.69070

Melting Point

122-124°C

Molecular Formula

C16H22BrN3O4

Molecular Weight

400.26800

PSA

71.97000

Storage condition

2-8°C

Applications of 1000018-22-3

tert-Butyl 4-(5-bromo-3-(methoxycarbonyl)pyridin-2-yl)piperazine-1-carboxylate has potential applications in:

  • Pharmaceutical Development: As an intermediate in the synthesis of bioactive compounds.
  • Chemical Research: Useful in exploring structure-activity relationships due to its unique functional groups.
  • Material Science: Potential use in developing new materials with specific properties due to its chemical structure.

Interaction Studies of 1000018-22-3

Interaction studies involving tert-butyl 4-(5-bromo-3-(methoxycarbonyl)pyridin-2-yl)piperazine-1-carboxylate could focus on:

  • Protein Binding Studies: Understanding how this compound interacts with various proteins can provide insights into its pharmacokinetics.
  • Receptor Binding Affinity: Investigating its affinity for neurotransmitter receptors could reveal its potential therapeutic applications.
  • Metabolic Pathway Analysis: Studying how this compound is metabolized in biological systems can help predict its efficacy and safety profile.

Biological Activity of 1000018-22-3

While specific biological activity data for tert-butyl 4-(5-bromo-3-(methoxycarbonyl)pyridin-2-yl)piperazine-1-carboxylate is limited, compounds with similar structures often exhibit significant pharmacological properties. The presence of the piperazine moiety is associated with various biological activities, including:

  • Antidepressant Effects: Piperazine derivatives are known to affect serotonin receptors.
  • Antimicrobial Activity: Many brominated compounds display antimicrobial properties.
  • CNS Activity: The pyridine ring contributes to potential central nervous system effects.

Further studies are needed to elucidate the specific biological effects of this compound.