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

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

CAS No.: 1000801-78-4
M. Wt: 234.102
M. Fa: C12H19BN2O2
InChI Key: RHFBKZWRCYFZMG-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 1000801-78-4

CAS Number

1000801-78-4

MDL Number

MFCD16659011

IUPAC Name

1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

InChI

InChI=1S/C12H19BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h6,8-9H,1,7H2,2-5H3

InChIKey

RHFBKZWRCYFZMG-UHFFFAOYSA-N

Canonical SMILES

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

UNSPSC Code

12352100

Physical and chemical properties of 1000801-78-4

Acidity coefficient

1.87±0.10(Predicted)

Boiling Point

335.7±25.0 °C at 760 mmHg

Density

1.0±0.1 g/cm3

Exact Mass

234.153961

Flash Point

156.8±23.2 °C

Index of Refraction

1.502

LogP

1.36830

Molecular Formula

C12H19BN2O2

Molecular Weight

234.102

PSA

36.28000

Storage condition

2-8°C

Vapour Pressure

0.0±0.7 mmHg at 25°C

Safety Information of 1000801-78-4

Pictograms

Signal Word

 Warning

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

Applications of 1000801-78-4

The primary applications of 1-Allyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole include:

  • Organic Synthesis: It serves as a crucial intermediate in the synthesis of complex organic molecules.
  • Pharmaceutical Development: Its unique structure may contribute to the development of new therapeutic agents.
  • Material Science: Utilized in creating novel materials through cross-coupling reactions.

Biological Activity of 1000801-78-4

While specific biological activity data for 1-Allyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is limited, compounds containing pyrazole moieties are often investigated for their pharmacological properties. Pyrazoles have been associated with various biological activities including anti-inflammatory, analgesic, and antitumor effects. The presence of the boronic ester may enhance these activities by influencing the compound's interaction with biological targets.

Physical sample testing spectrum (NMR) of 1000801-78-4

Physical sample testing spectrum (NMR) of 1000801-78-4

Retrosynthesis analysis of 1000801-78-4

  • Route#1

    Cas:106-95-6
    Cas:269410-08-4
    Cas:1000801-78-4