structure of 3-Bromo-1H-indazole-4-carbonitrile

3-Bromo-1H-indazole-4-carbonitrile

CAS No.: 1000341-36-5
M. Wt: 222.042
M. Fa: C8H4BrN3
InChI Key: FMBYTIGGQXFBKG-UHFFFAOYSA-N
Appearance: Off white solid

Names and Identifiers of 3-Bromo-1H-indazole-4-carbonitrile

CAS Number

1000341-36-5

MDL Number

MFCD09263234

IUPAC Name

3-bromo-2H-indazole-4-carbonitrile

InChI

InChI=1S/C8H4BrN3/c9-8-7-5(4-10)2-1-3-6(7)11-12-8/h1-3H,(H,11,12)

InChIKey

FMBYTIGGQXFBKG-UHFFFAOYSA-N

Canonical SMILES

C1=CC2=NNC(=C2C(=C1)C#N)Br

UNSPSC Code

12352100

Physical and chemical properties of 3-Bromo-1H-indazole-4-carbonitrile

Acidity coefficient

9.42±0.40(Predicted)

Boiling Point

425.3±25.0 °C at 760 mmHg

Density

1.9±0.1 g/cm3

Exact Mass

220.958847

Flash Point

211.0±23.2 °C

H Bond Acceptors

2

H Bond Donors

1

Index of Refraction

1.739

LogP

2.33

Molecular Formula

C8H4BrN3

Molecular Weight

222.042

PSA

52.47000

Storage condition

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

Vapour Pressure

0.0±1.0 mmHg at 25°C

Safety Information of 3-Bromo-1H-indazole-4-carbonitrile

Pictograms

Signal Word

 Warning

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

Applications of 3-Bromo-1H-indazole-4-carbonitrile

3-Bromo-1H-indazole-4-carbonitrile has several potential applications:

  • Drug Development: Its antibacterial and anticancer properties make it a candidate for further development into therapeutic agents.
  • Chemical Intermediates: The compound serves as a building block for synthesizing more complex molecules in medicinal chemistry.
  • Material Science: Due to its unique structural features, it may also find applications in the development of novel materials or metal-organic frameworks.

Interaction Studies of 3-Bromo-1H-indazole-4-carbonitrile

Interaction studies involving 3-Bromo-1H-indazole-4-carbonitrile have revealed insights into its binding affinity with various biological targets. These studies often employ techniques such as molecular docking to predict how well the compound interacts with proteins associated with disease pathways. Such interactions are crucial for understanding its mechanism of action and guiding further modifications for improved efficacy.

Biological Activity of 3-Bromo-1H-indazole-4-carbonitrile

Research on 3-Bromo-1H-indazole-4-carbonitrile suggests that it exhibits notable biological activities. It has been identified as having potential antibacterial properties, particularly against Mycobacterium abscessus. Additionally, derivatives of this compound have shown antiproliferative activity against various cancer cell lines, indicating its potential as a scaffold for developing new anticancer agents.