structure of 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one

CAS No.: 1004294-80-7
M. Wt: 259.10900
M. Fa: C14H18BNO3
InChI Key: BUORFAFSDKNVNY-UHFFFAOYSA-N
Appearance: Gray Solid

Names and Identifiers of 1004294-80-7

CAS Number

1004294-80-7

EC Number

857-826-7

MDL Number

MFCD11849992

IUPAC Name

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

InChI

InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h5-7H,8H2,1-4H3,(H,16,17)

InChIKey

BUORFAFSDKNVNY-UHFFFAOYSA-N

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(CNC3=O)C=C2

UNSPSC Code

12352100

Physical and chemical properties of 1004294-80-7

Acidity coefficient

13.91±0.20(Predicted)

Boiling Point

466.8ºC at 760 mmHg

Density

1.16 g/cm3

Exact Mass

259.13800

Flash Point

236.1ºC

LogP

1.55800

Molecular Formula

C14H18BNO3

Molecular Weight

259.10900

PSA

47.56000

Storage condition

2-8°C

Safety Information of 1004294-80-7

Pictograms

Signal Word

 Warning

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

Applications of 1004294-80-7

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one has potential applications in:

  • Organic Electronics: As a building block for organic semiconductors due to its electronic properties.
  • Medicinal Chemistry: Potential use as a lead compound for developing new pharmaceuticals targeting various diseases.
  • Materials Science: In the development of functional materials such as sensors or catalysts.

Interaction Studies of 1004294-80-7

Interaction studies involving 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one focus on its reactivity with biological macromolecules and small molecules. Investigations may include:

  • Binding Affinity Studies: Assessing how well the compound binds to target proteins or receptors.
  • Metabolic Stability: Evaluating how the compound is metabolized in biological systems.

These studies are essential for understanding its pharmacokinetics and potential therapeutic uses.

Physical sample testing spectrum (NMR) of 1004294-80-7

Physical sample testing spectrum (NMR) of 1004294-80-7

Retrosynthesis analysis of 1004294-80-7

  • Route#1

    Cas:675109-26-9
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    Cas:1004294-80-7