tert-butyl 1H-imidazole-5-carboxylate
Names and Identifiers of tert-butyl 1H-imidazole-5-carboxylate
CAS Number |
611238-94-9 |
|---|---|
MDL Number |
MFCD21329968 |
IUPAC Name |
tert-butyl 1H-imidazole-5-carboxylate |
InChI |
InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)6-4-9-5-10-6/h4-5H,1-3H3,(H,9,10) |
InChIKey |
BOCWGBMVJKSUOD-UHFFFAOYSA-N |
Canonical SMILES |
CC(C)(C)OC(=O)C1=CN=CN1 |
UNSPSC Code |
12352100 |
Physical and chemical properties of tert-butyl 1H-imidazole-5-carboxylate
Acidity coefficient |
11.35±0.10(Predicted) |
|---|---|
Boiling Point |
317.4±15.0 °C(Predicted) |
Density |
1.133±0.06 g/cm3(Predicted) |
Exact Mass |
168.09000 |
H Bond Acceptors |
2 |
H Bond Donors |
1 |
LogP |
1.36500 |
Molecular Formula |
C8H12N2O2 |
Molecular Weight |
168.19300 |
PSA |
54.98000 |
Safety Information of tert-butyl 1H-imidazole-5-carboxylate
Applications of tert-butyl 1H-imidazole-5-carboxylate
tert-Butyl 1H-imidazole-5-carboxylate finds applications in various fields:
- Pharmaceuticals: It serves as an intermediate in the synthesis of drugs and bioactive compounds.
- Agricultural Chemistry: Its derivatives may be used as agrochemicals due to their biological activity.
- Material Science: The compound's unique properties make it suitable for developing functional materials and ligands for metal complexes.
Interaction Studies of tert-butyl 1H-imidazole-5-carboxylate
Studies on the interactions of tert-butyl 1H-imidazole-5-carboxylate with biological targets have shown promising results. For instance, it may interact with enzymes involved in metabolic pathways or act as a ligand for metal ions in coordination chemistry. These interactions are crucial for understanding its mechanism of action and potential therapeutic uses.
Biological Activity of tert-butyl 1H-imidazole-5-carboxylate
Research indicates that compounds related to tert-butyl 1H-imidazole-5-carboxylate exhibit significant biological activities. Some studies suggest potential antimicrobial and antifungal properties, making them candidates for pharmaceutical applications. The imidazole moiety is known for its role in biological systems, particularly in enzyme catalysis and as a building block for biologically active molecules.