structure of 3-(2,6-Dimethylmorpholin-4-yl)-4-methylsulfonylbenzoic acid

3-(2,6-Dimethylmorpholin-4-yl)-4-methylsulfonylbenzoic acid

CAS No.: 1000018-49-4
M. Wt: 313.36900
M. Fa: C14H19NO5S
InChI Key: KUHMXFFFEAEMPI-UHFFFAOYSA-N

Names and Identifiers of 1000018-49-4

CAS Number

1000018-49-4

MDL Number

MFCD09743733

IUPAC Name

3-(2,6-dimethylmorpholin-4-yl)-4-methylsulfonylbenzoic acid

InChI

InChI=1S/C14H19NO5S/c1-9-7-15(8-10(2)20-9)12-6-11(14(16)17)4-5-13(12)21(3,18)19/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)

InChIKey

KUHMXFFFEAEMPI-UHFFFAOYSA-N

Canonical SMILES

CC1CN(CC(O1)C)C2=C(C=CC(=C2)C(=O)O)S(=O)(=O)C

UNSPSC Code

12352100

Physical and chemical properties of 1000018-49-4

Acidity coefficient

3.74±0.10(Predicted)

Boiling Point

548.6±50.0 °C(Predicted)

Density

1.268±0.06 g/cm3(Predicted)

Exact Mass

313.09800

LogP

2.54770

Molecular Formula

C14H19NO5S

Molecular Weight

313.36900

PSA

92.29000

Safety Information of 1000018-49-4

Pictograms

Signal Word

 Warning

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

Applications of 1000018-49-4

3-(2,6-Dimethylmorpholin-4-yl)-4-methylsulfonylbenzoic acid has potential applications in:

  • Pharmaceutical Development: As a lead compound for developing new analgesics or anti-inflammatory drugs.
  • Biochemical Research: Used in proteomics and other biochemical assays due to its unique structure and properties.
  • Chemical Probes: It may serve as a chemical probe in studying biological pathways related to pain and inflammation.

Interaction Studies of 1000018-49-4

Interaction studies involving 3-(2,6-Dimethylmorpholin-4-yl)-4-methylsulfonylbenzoic acid focus on its binding affinity to various biological targets. Preliminary studies suggest that compounds with similar structures interact with receptors involved in pain signaling pathways. Further research is needed to elucidate specific interactions and mechanisms of action for this compound.