structure of 1-(Tetrahydro-2H-pyran-2-yl)-1H-indazole-5-carboxylic acid

1-(Tetrahydro-2H-pyran-2-yl)-1H-indazole-5-carboxylic acid

CAS No.: 1000576-28-2
M. Wt: 246.26200
M. Fa: C13H14N2O3
InChI Key: MNUJUQSXOGLRNS-UHFFFAOYSA-N
Appearance: Pale-yellow Solid

Names and Identifiers of 1000576-28-2

CAS Number

1000576-28-2

IUPAC Name

1-(oxan-2-yl)indazole-5-carboxylic acid

InChI

InChI=1S/C13H14N2O3/c16-13(17)9-4-5-11-10(7-9)8-14-15(11)12-3-1-2-6-18-12/h4-5,7-8,12H,1-3,6H2,(H,16,17)

InChIKey

MNUJUQSXOGLRNS-UHFFFAOYSA-N

Canonical SMILES

C1CCOC(C1)N2C3=C(C=C(C=C3)C(=O)O)C=N2

Physical and chemical properties of 1000576-28-2

Acidity coefficient

4.00±0.30(Predicted)

Boiling Point

480.1±35.0 °C(Predicted)

Density

1.42±0.1 g/cm3(Predicted)

Exact Mass

246.10000

LogP

2.43360

Molecular Formula

C13H14N2O3

Molecular Weight

246.26200

PSA

64.35000

Storage condition

2-8°C

Applications of 1000576-28-2

The unique structure of 1-(tetrahydro-2H-pyran-2-yl)-1H-indazole-5-carboxylic acid makes it a candidate for various applications in medicinal chemistry and drug development. Its potential use includes:

  • Pharmaceutical Development: As a lead compound for designing new drugs targeting specific diseases.
  • Chemical Probes: In biochemical research to study biological pathways involving indazole derivatives.

Interaction Studies of 1000576-28-2

Studies on the interactions of 1-(tetrahydro-2H-pyran-2-yl)-1H-indazole-5-carboxylic acid with biological macromolecules are crucial for understanding its mechanism of action. Preliminary investigations may involve:

  • Binding Affinity Assessments: Evaluating how well the compound binds to target proteins or enzymes.
  • Cellular Assays: Testing its effects on cell viability and proliferation in various cancer cell lines.

Physical sample testing spectrum (NMR) of 1000576-28-2

Physical sample testing spectrum (NMR) of 1000576-28-2