structure of 6-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

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

Pictograms

Signal Word

Warning

Safety Data Sheet

Supports customized editing of SDS information and downloading in PDF documents.

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

Physical sample testing spectrum (NMR) of 1000340-76-0