structure of 3-Amino-5-bromo-2-methylbenzonitrile

3-Amino-5-bromo-2-methylbenzonitrile

CAS No.: 1000342-36-8
M. Wt: 211.05900
M. Fa: C8H7BrN2
InChI Key: ZZNAEJYUARNYAX-UHFFFAOYSA-N

Names and Identifiers of 3-Amino-5-bromo-2-methylbenzonitrile

CAS Number

1000342-36-8

MDL Number

MFCD09749944

IUPAC Name

3-amino-5-bromo-2-methylbenzonitrile

InChI

InChI=1S/C8H7BrN2/c1-5-6(4-10)2-7(9)3-8(5)11/h2-3H,11H2,1H3

InChIKey

ZZNAEJYUARNYAX-UHFFFAOYSA-N

Canonical SMILES

CC1=C(N)C=C(Br)C=C1C#N

UNSPSC Code

12352100

Physical and chemical properties of 3-Amino-5-bromo-2-methylbenzonitrile

Acidity coefficient

1.57±0.10(Predicted)

Boiling Point

332.9±37.0 °C(Predicted)

Density

1.59±0.1 g/cm3(Predicted)

Exact Mass

209.97900

H Bond Acceptors

2

H Bond Donors

1

LogP

2.79258

Molecular Formula

C8H7BrN2

Molecular Weight

211.05900

PSA

49.81000

Storage condition

2-8°C

Safety Information of 3-Amino-5-bromo-2-methylbenzonitrile

Pictograms

Signal Word

 Warning

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

Applications of 3-Amino-5-bromo-2-methylbenzonitrile

3-Amino-5-bromo-2-methylbenzonitrile has several potential applications:

  • Pharmaceuticals: It may serve as an intermediate in drug synthesis or as a lead compound in medicinal chemistry.
  • Organic Synthesis: The compound can be utilized as a building block for creating more complex organic molecules.
  • Material Science: Its derivatives might find applications in developing new materials with specific electronic or optical properties.

Interaction Studies of 3-Amino-5-bromo-2-methylbenzonitrile

Studies on the interactions of 3-amino-5-bromo-2-methylbenzonitrile with biological targets are crucial for understanding its potential therapeutic effects. Interaction studies typically involve:

  • Binding Affinity Assessments: Evaluating how well the compound binds to specific enzymes or receptors.
  • Molecular Docking Studies: Computational methods can predict how this compound interacts at the molecular level with various biological macromolecules.

Such studies are essential for elucidating its pharmacological profile and guiding future research.

Biological Activity of 3-Amino-5-bromo-2-methylbenzonitrile

While specific biological activity data for 3-amino-5-bromo-2-methylbenzonitrile is limited, compounds with similar structures often exhibit significant biological properties. For instance, derivatives of benzonitriles have been studied for their antimicrobial and anticancer activities. The presence of the amino and bromo substituents may enhance these activities through various mechanisms, such as enzyme inhibition or interaction with cellular receptors.