structure of (1-methyl-1H-indazol-4-yl)boronic acid

(1-methyl-1H-indazol-4-yl)boronic acid

CAS No.: 1001907-60-3
M. Wt: 175.98000
M. Fa: C8H9BN2O2
InChI Key: MDEHELJMJCXYIU-UHFFFAOYSA-N
Appearance: Pale-yellow Solid

Names and Identifiers of (1-methyl-1H-indazol-4-yl)boronic acid

CAS Number

1001907-60-3

EC Number

807-299-4

MDL Number

MFCD09870045

IUPAC Name

(1-methylindazol-4-yl)boronic acid

InChI

InChI=1S/C8H9BN2O2/c1-11-8-4-2-3-7(9(12)13)6(8)5-10-11/h2-5,12-13H,1H3

InChIKey

MDEHELJMJCXYIU-UHFFFAOYSA-N

Canonical SMILES

B(C1=C2C=NN(C2=CC=C1)C)(O)O

UNSPSC Code

12352100

Physical and chemical properties of (1-methyl-1H-indazol-4-yl)boronic acid

Boiling Point

397.5ºC at 760 mmHg

Density

1.27 g/cm3

Exact Mass

176.07600

Flash Point

194.2ºC

Molecular Formula

C8H9BN2O2

Molecular Weight

175.98000

PSA

58.28000

Storage condition

2~8℃

Safety Information of (1-methyl-1H-indazol-4-yl)boronic acid

Pictograms

Signal Word

 Warning

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

Applications of (1-methyl-1H-indazol-4-yl)boronic acid

(1-Methyl-1H-indazol-4-yl)boronic acid has several applications:

  • Organic Synthesis: It serves as a crucial intermediate in the synthesis of pharmaceuticals and agrochemicals through coupling reactions.
  • Material Science: The compound can be used in the development of new materials, particularly those requiring specific electronic or optical properties due to its unique structure.
  • Biological Research: Its potential interactions with biological systems make it a candidate for further investigation in drug development and biochemical studies.

Interaction Studies of (1-methyl-1H-indazol-4-yl)boronic acid

Interaction studies involving (1-methyl-1H-indazol-4-yl)boronic acid focus on its binding affinity with various biological targets. These studies typically employ techniques such as:

  • Molecular Docking: Computational methods to predict how this compound interacts with proteins or enzymes.
  • In vitro Assays: Laboratory experiments assessing the biological effects and mechanisms of action when exposed to cellular systems.

These studies are essential for understanding its potential therapeutic roles and optimizing its chemical properties for specific applications.

Physical sample testing spectrum (NMR) of (1-methyl-1H-indazol-4-yl)boronic acid

Physical sample testing spectrum (NMR) of (1-methyl-1H-indazol-4-yl)boronic acid