structure of 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]thiazole

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]thiazole

CAS No.: 1002309-47-8
M. Wt: 261.14800
M. Fa: C13H16BNO2S
InChI Key: VLJNKSRMMHATGX-UHFFFAOYSA-N
Appearance: White solid

Names and Identifiers of 1002309-47-8

CAS Number

1002309-47-8

EC Number

801-858-6

MDL Number

MFCD12408395

IUPAC Name

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

InChI

InChI=1S/C13H16BNO2S/c1-12(2)13(3,4)17-14(16-12)9-5-6-10-11(7-9)18-8-15-10/h5-8H,1-4H3

InChIKey

VLJNKSRMMHATGX-UHFFFAOYSA-N

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=CS3

UNSPSC Code

12352100

Physical and chemical properties of 1002309-47-8

Acidity coefficient

0.53±0.10(Predicted)

Boiling Point

380.6±15.0 °C(Predicted)

Density

1.17±0.1 g/cm3(Predicted)

Exact Mass

261.09900

LogP

2.59550

Molecular Formula

C13H16BNO2S

Molecular Weight

261.14800

PSA

59.59000

Storage condition

2-8°C

Safety Information of 1002309-47-8

Pictograms

Signal Word

 Warning

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

Applications of 1002309-47-8

The applications of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]thiazole are diverse:

  • Medicinal Chemistry: Due to its ability to interact with biological targets, it is explored as a potential therapeutic agent.
  • Organic Synthesis: It serves as a valuable intermediate in the synthesis of more complex organic molecules.
  • Material Science: The compound may also find applications in developing materials with specific electronic or optical properties due to its unique structural characteristics.

Interaction Studies of 1002309-47-8

Studies on the interactions of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]thiazole indicate that it can form stable complexes with various protein targets. These interactions are primarily mediated through covalent bonding at active sites within enzymes. Research has shown that these interactions can lead to significant changes in enzyme activity and stability, making this compound a candidate for further exploration in drug development.

Biological Activity of 1002309-47-8

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]thiazole exhibits significant biological activities. It has been shown to interact with various enzymes, particularly lipoxygenases and proteins involved in cellular signaling pathways. The compound's mechanism of action often involves the formation of covalent bonds with active site residues of enzymes, leading to either inhibition or activation of enzymatic activity. This interaction can impact several biochemical pathways and may influence processes such as inflammation and cell proliferation.

Physical sample testing spectrum (NMR) of 1002309-47-8

Physical sample testing spectrum (NMR) of 1002309-47-8

Retrosynthesis analysis of 1002309-47-8

  • Route#1

    Cas:53218-26-1
    Cas:73183-34-3
    Cas:1002309-47-8