structure of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-1-ol

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-1-ol

CAS No.: 1000802-50-5
M. Wt: 252.11800
M. Fa: C12H21BN2O3
InChI Key: ZVUJZEKDRFLYFL-UHFFFAOYSA-N
Appearance: Yellow Liquid

Names and Identifiers of 1000802-50-5

CAS Number

1000802-50-5

MDL Number

MFCD22570729

IUPAC Name

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-ol

InChI

InChI=1S/C12H21BN2O3/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-5-7-16/h8-9,16H,5-7H2,1-4H3

InChIKey

ZVUJZEKDRFLYFL-UHFFFAOYSA-N

Canonical SMILES

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

UNSPSC Code

12352100

Physical and chemical properties of 1000802-50-5

Acidity coefficient

14.91±0.10(Predicted)

Boiling Point

400.6±25.0 °C(Predicted)

Density

1.11±0.1 g/cm3(Predicted)

Exact Mass

252.16500

LogP

0.56470

Molecular Formula

C12H21BN2O3

Molecular Weight

252.11800

PSA

56.51000

Safety Information of 1000802-50-5

Pictograms

Signal Word

 Warning

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

Applications of 1000802-50-5

This compound has several potential applications:

  • Organic Synthesis: It serves as an intermediate in synthesizing various organic compounds through coupling reactions.
  • Medicinal Chemistry: Its derivatives may lead to new pharmacological agents with antitumor properties.
  • Material Science: The unique properties of boron-containing compounds make them suitable for developing novel materials and polymers.

Interaction Studies of 1000802-50-5

Interaction studies involving 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-1-ol focus on its reactivity and binding affinity with biological targets.

Key Findings:
  • Binding Affinity: Studies indicate that compounds with similar structures can exhibit varying degrees of binding affinity towards specific enzymes or receptors.
  • Mechanism of Action: The mechanism often involves borylation processes that modify biological molecules and pathways.

Biological Activity of 1000802-50-5

Compounds similar to 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-1-ol have shown significant biological activity. For instance:

  • Antitumor Activity: Some derivatives are known to be key intermediates in synthesizing biologically active compounds like crizotinib, which is used in cancer treatment.
  • Enzyme Inhibition: The compound may interact with specific enzymes or receptors due to its structural features, potentially leading to inhibitory effects on certain biological pathways.

Retrosynthesis analysis of 1000802-50-5

  • Route#1

    Cas:73183-34-3
    Cas:925180-06-9
    Cas:1000802-50-5