6-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CAS No.:
1000340-76-0
M. Wt:
177.590
M. Fa:
C8H4ClN3
InChI Key:
ZWWATZWPHOVBID-UHFFFAOYSA-N
Appearance:
Yellow Solid
Names and Identifiers of 1000340-76-0
CAS Number |
1000340-76-0 |
|---|---|
MDL Number |
MFCD09880156 |
IUPAC Name |
6-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile |
InChI |
InChI=1S/C8H4ClN3/c9-7-3-5(4-10)6-1-2-11-8(6)12-7/h1-3H,(H,11,12) |
InChIKey |
ZWWATZWPHOVBID-UHFFFAOYSA-N |
Canonical SMILES |
C1=CNC2=C1C(=CC(=N2)Cl)C#N |
UNSPSC Code |
12352100 |
Physical and chemical properties of 1000340-76-0
Boiling Point |
283.0±35.0 °C at 760 mmHg |
|---|---|
Density |
1.5±0.1 g/cm3 |
Exact Mass |
177.009369 |
Flash Point |
125.0±25.9 °C |
Index of Refraction |
1.696 |
LogP |
3.32 |
Molecular Formula |
C8H4ClN3 |
Molecular Weight |
177.590 |
PSA |
52.47000 |
Vapour Pressure |
0.0±0.6 mmHg at 25°C |
Safety Information of 1000340-76-0
Applications of 1000340-76-0
The applications of 6-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile span several fields:
- Pharmaceutical Development: Due to its biological activity, it is being explored as a lead compound for developing new drugs targeting cancer and infectious diseases.
- Chemical Research: It serves as a building block in synthesizing more complex heterocyclic compounds.
- Material Science: Potential applications in creating novel materials with specific electronic or optical properties are being investigated .
Interaction Studies of 1000340-76-0
Interaction studies involving 6-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile focus on its binding affinity with various biological targets:
- Protein-Ligand Interactions: Studies using techniques such as molecular docking have been conducted to predict how this compound interacts with target proteins.
- Cellular Uptake Studies: Understanding how effectively the compound enters cells is crucial for its potential therapeutic application.
These studies provide insights into optimizing the compound's structure for enhanced efficacy and reduced toxicity .
Biological Activity of 1000340-76-0
Research indicates that 6-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile exhibits promising biological activities, particularly in the field of medicinal chemistry. Preliminary studies suggest:
- Antitumor Activity: The compound has shown potential in inhibiting tumor growth in various cancer cell lines.
- Antimicrobial Properties: It may possess antibacterial and antifungal activities, making it a candidate for developing new antimicrobial agents.
- Enzyme Inhibition: The compound may act as an inhibitor for specific enzymes involved in disease pathways, although further studies are required to elucidate these mechanisms .
Physical sample testing spectrum (NMR) of 1000340-76-0
