structure of (1-(Methoxycarbonyl)-1H-indol-2-yl)boronic acid

(1-(Methoxycarbonyl)-1H-indol-2-yl)boronic acid

CAS No.: 1001162-89-5
M. Wt: 219.00200
M. Fa: C10H10BNO4
InChI Key: BYSPSIQMPUCCRP-UHFFFAOYSA-N
Appearance: Pale-yellow Solid

Names and Identifiers of 1001162-89-5

CAS Number

1001162-89-5

MDL Number

MFCD22123264

IUPAC Name

(1-methoxycarbonylindol-2-yl)boronic acid

InChI

InChI=1S/C10H10BNO4/c1-16-10(13)12-8-5-3-2-4-7(8)6-9(12)11(14)15/h2-6,14-15H,1H3

InChIKey

BYSPSIQMPUCCRP-UHFFFAOYSA-N

Canonical SMILES

B(C1=CC2=CC=CC=C2N1C(=O)OC)(O)O

UNSPSC Code

12352100

Physical and chemical properties of 1001162-89-5

Acidity coefficient

8.83±0.30(Predicted)

Boiling Point

440.6±55.0 °C(Predicted)

Density

1.28±0.1 g/cm3(Predicted)

Exact Mass

219.07000

H Bond Acceptors

3

H Bond Donors

2

LogP

1.8347

Molecular Formula

C10H10BNO4

Molecular Weight

219.00200

PSA

71.69000

Storage condition

Inert atmosphere,Store in freezer, under -20°C

Safety Information of 1001162-89-5

Pictograms

Signal Word

 Warning

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

Applications of 1001162-89-5

(1-(Methoxycarbonyl)-1H-indol-2-yl)boronic acid has potential applications in:

  • Pharmaceutical Development: As a building block in drug design, particularly for compounds targeting cancer and other diseases.
  • Organic Synthesis: Utilized in cross-coupling reactions to synthesize complex organic molecules.
  • Material Science: Investigated for use in creating functional materials due to its unique chemical properties.

Interaction Studies of 1001162-89-5

Interaction studies involving (1-(Methoxycarbonyl)-1H-indol-2-yl)boronic acid focus on its binding affinity and specificity towards biological targets. These studies typically employ techniques such as:

  • Surface Plasmon Resonance (SPR): To measure real-time interactions between the compound and target proteins.
  • Isothermal Titration Calorimetry (ITC): To determine thermodynamic parameters of binding interactions.
  • High-throughput Screening (HTS): To evaluate biological activity against various targets in drug discovery pipelines.

Such studies are essential for understanding how modifications to the structure influence biological interactions and therapeutic potential.

Physical sample testing spectrum (NMR) of 1001162-89-5

Physical sample testing spectrum (NMR) of 1001162-89-5

Retrosynthesis analysis of 1001162-89-5

  • Route#1

    Cas:39203-20-8
    Cas:5419-55-6
    Cas:1001162-89-5

  • Route#2

    Cas:39203-20-8
    Cas:1001162-89-5

  • Route#3

    Cas:120-72-9
    Cas:1001162-89-5