structure of 1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

CAS No.: 1002334-06-6
M. Wt: 284.161
M. Fa: C16H21BN2O2
InChI Key: NSSUPGLVAJXATA-UHFFFAOYSA-N
Appearance: Pale-yellow Solid

Names and Identifiers of 1002334-06-6

CAS Number

1002334-06-6

MDL Number

MFCD16659793

IUPAC Name

1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

InChI

InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)13-11-19(5)18-14(13)12-9-7-6-8-10-12/h6-11H,1-5H3

InChIKey

NSSUPGLVAJXATA-UHFFFAOYSA-N

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C3=CC=CC=C3)C

UNSPSC Code

12352100

Physical and chemical properties of 1002334-06-6

Acidity coefficient

1.56±0.10(Predicted)

Boiling Point

423.4±33.0 °C at 760 mmHg

Density

1.1±0.1 g/cm3

Exact Mass

284.169617

Flash Point

209.8±25.4 °C

Index of Refraction

1.543

LogP

2.38630

Molecular Formula

C16H21BN2O2

Molecular Weight

284.161

PSA

36.28000

Storage condition

2-8°C

Vapour Pressure

0.0±1.0 mmHg at 25°C

Safety Information of 1002334-06-6

Pictograms

Signal Word

 Warning

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

Applications of 1002334-06-6

This compound has potential applications in various fields:

  • Organic Synthesis: As a building block for synthesizing more complex molecules in pharmaceutical chemistry.
  • Material Science: Potential use in developing new materials due to its unique electronic properties.
  • Agricultural Chemistry: Possible applications as a pesticide or herbicide due to its biological activity.

Interaction Studies of 1002334-06-6

Interaction studies involving 1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole are crucial for understanding its reactivity and potential applications. These studies typically focus on:

  • Reactivity with Biological Targets: Investigating how this compound interacts with enzymes or receptors.
  • Stability in Biological Systems: Assessing how the compound behaves under physiological conditions.

These interactions can provide insights into its potential therapeutic uses and safety profiles.

Physical sample testing spectrum (NMR) of 1002334-06-6

Physical sample testing spectrum (NMR) of 1002334-06-6

Retrosynthesis analysis of 1002334-06-6

  • Route#1

    Cas:159087-45-3
    Cas:1002334-06-6

  • Route#2

    Cas:61676-62-8
    Cas:1002334-06-6