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

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

CAS No.: 1000801-75-1
M. Wt: 248.129
M. Fa: C13H21BN2O2
InChI Key: LJUAHBJQFILHLS-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 1000801-75-1

CAS Number

1000801-75-1

MDL Number

MFCD15474887

IUPAC Name

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

InChI

InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-15-16(9-11)8-10-5-6-10/h7,9-10H,5-6,8H2,1-4H3

InChIKey

LJUAHBJQFILHLS-UHFFFAOYSA-N

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3CC3

UNSPSC Code

12352100

Physical and chemical properties of 1000801-75-1

Acidity coefficient

2.07±0.10(Predicted)

Boiling Point

362.8±15.0 °C at 760 mmHg

Density

1.1±0.1 g/cm3

Exact Mass

248.169601

Flash Point

173.2±20.4 °C

Index of Refraction

1.556

LogP

1.59230

Molecular Formula

C13H21BN2O2

Molecular Weight

248.129

PSA

36.28000

Storage condition

2-8°C

Vapour Pressure

0.0±0.8 mmHg at 25°C

Safety Information of 1000801-75-1

Pictograms

Signal Word

 Warning

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

Applications of 1000801-75-1

The compound has potential applications in various fields:

  • Medicinal Chemistry: Its unique structure may lead to novel therapeutic agents targeting various diseases.
  • Material Science: Due to its boron content, it could be utilized in developing new materials with specific electronic properties.
  • Chemical Synthesis: It serves as an intermediate in synthesizing other complex organic molecules.

Biological Activity of 1000801-75-1

While specific biological activity data for 1-(Cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is limited, compounds containing pyrazole rings are often studied for their pharmacological properties. Pyrazoles have been associated with various biological activities including anti-inflammatory, analgesic, and antitumor effects. The presence of the dioxaborolane group may enhance these activities through improved bioavailability or interaction with biological targets.

Physical sample testing spectrum (NMR) of 1000801-75-1

Physical sample testing spectrum (NMR) of 1000801-75-1

Retrosynthesis analysis of 1000801-75-1

  • Route#1

    Cas:1340571-52-9
    Cas:73183-34-3
    Cas:1000801-75-1

  • Route#2

    Cas:1216152-26-9
    Cas:73183-34-3
    Cas:1000801-75-1

  • Route#3

    Cas:269410-08-4
    Cas:7051-34-5
    Cas:1000801-75-1