structure of 6-Bromo-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid

6-Bromo-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid

CAS No.: 1000341-77-4
M. Wt: 241.042
M. Fa: C8H5BrN2O2
InChI Key: OMNSPSNQBACNCT-UHFFFAOYSA-N
Appearance: light yellow solid

Names and Identifiers of 1000341-77-4

CAS Number

1000341-77-4

MDL Number

MFCD09749989

IUPAC Name

6-bromo-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid

InChI

InChI=1S/C8H5BrN2O2/c9-7-1-6-4(2-11-7)5(3-10-6)8(12)13/h1-3,10H,(H,12,13)

InChIKey

OMNSPSNQBACNCT-UHFFFAOYSA-N

Canonical SMILES

C1=C2C(=CN=C1Br)C(=CN2)C(=O)O

UNSPSC Code

12352100

Physical and chemical properties of 1000341-77-4

Boiling Point

524.0±45.0 °C at 760 mmHg

Density

1.9±0.1 g/cm3

Exact Mass

239.953430

Flash Point

270.7±28.7 °C

H Bond Acceptors

3

H Bond Donors

2

Index of Refraction

1.766

LogP

1.30

Molecular Formula

C8H5BrN2O2

Molecular Weight

241.042

PSA

65.98000

Storage condition

under inert gas (nitrogen or Argon) at 2-8°C

Vapour Pressure

0.0±1.4 mmHg at 25°C

Safety Information of 1000341-77-4

Pictograms

Signal Word

 Warning

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

Applications of 1000341-77-4

This compound has several applications across various fields:

  • Pharmaceutical Development: Due to its biological activity, it is being investigated as a potential drug candidate for treating cancers and viral infections.
  • Chemical Biology: It serves as a tool compound for studying enzyme interactions and cellular mechanisms.
  • Material Science: Its unique chemical properties make it suitable for developing novel materials with specific functionalities.

Interaction Studies of 1000341-77-4

Studies on the interactions of 6-Bromo-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid with biological macromolecules reveal that it can bind to proteins and enzymes, influencing their activity. For instance:

  • It has been shown to interact with bromodomain and extraterminal domain proteins, which are crucial in regulating gene expression and have implications in cancer biology.
  • Interaction studies suggest that modifications to the compound can enhance its binding affinity and selectivity towards target proteins.

Biological Activity of 1000341-77-4

6-Bromo-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid exhibits notable biological activities, particularly in the realm of pharmacology. Research indicates that it may have:

  • Antitumor Activity: Some studies suggest potential efficacy against various cancer cell lines.
  • Antiviral Properties: The compound has been explored for its ability to inhibit viral replication.
  • Enzyme Inhibition: It may act as an inhibitor for specific enzymes involved in disease pathways, making it a candidate for therapeutic development.

Physical sample testing spectrum (NMR) of 1000341-77-4

Physical sample testing spectrum (NMR) of 1000341-77-4