(5E)-5-[(2,2-Difluoro-1,3-benzodioxol-5-YL)methylene]-1,3-thiazolidine-2,4-dione

Base Information

• Chemical Name: (5E)-5-[(2,2-Difluoro-1,3-benzodioxol-5-YL)methylene]-1,3-thiazolidine-2,4-dione
• CAS No.: 648449-76-7
• Molecular Formula: C11H5F2NO4S
• Molecular Weight: 285.22
• European Community (EC) Number: 636-351-7
• DSSTox Substance ID: DTXSID501018069
• Nikkaji Number: J2.630.644B
• Wikidata: Q27088382
• Pharos Ligand ID: FPL9KDTYGL6C
• Metabolomics Workbench ID: 150676
• ChEMBL ID: CHEMBL1231533
• Mol file: 648449-76-7.mol

Synonyms:5-(2,2-difluorobenzo(1,3)dioxol-5-ylmethylene)thiazolidine-2,4-dione;AS 604850;AS-604850;AS604850

Chemical Property of (5E)-5-[(2,2-Difluoro-1,3-benzodioxol-5-YL)methylene]-1,3-thiazolidine-2,4-dione

Chemical Property:

• PKA: 7.07±0.20(Predicted)
• PSA: 89.93000
• Density: 1.71
• LogP: 2.66080
• Storage Temp.: 2-8°C
• Solubility.: DMSO: >10mg/mL
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 284.99073514
• Heavy Atom Count: 19
• Complexity: 468

Purity/Quality:

98%,99%, ^*data from raw suppliers

AS 604850 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C=C3C(=O)NC(=O)S3)OC(O2)(F)F
• Isomeric SMILES: C1=CC2=C(C=C1/C=C\3/C(=O)NC(=O)S3)OC(O2)(F)F
• Description: Phosphatidylinositol 3-kinase (PI3K) catalyzes the phosphorylation of PI at the three position of the inositol ring to produce the second messengers PtdIns-(3,4)-P2 and PtdIns-(3,4,5)-P3. PI3Kγ is a class 1B PI3K that is composed of a p110 catalytic subunit and a p101 or p84 regulatory subunit, whereas PI3Kα, β, and δ are class 1A enzymes composed of p110 and p85 subunits. AS-604850 is a selective, ATP-competitive inhibitor of PI3Kγ with IC50 values of 0.25, >20, >20, and 4.5 μM for the human recombinant γ, δ, β, and α isoforms, respectively. AS-604850 inhibited MCP-1-mediated monocyte chemotaxis with an IC50 value of 21 μM and reduced RANTES-induced peritoneal neutrophil recruitment in a murine model of leukocyte chemotaxis with an ED50 value of 42.4 mg/kg.
• Uses: AS-604850 is a selective and ATP-competitive phosphoinositide 3-kinase gamma (PI3Kγ) inhibitor.

Technology Process of (5E)-5-[(2,2-Difluoro-1,3-benzodioxol-5-YL)methylene]-1,3-thiazolidine-2,4-dione

There total 1 articles about (5E)-5-[(2,2-Difluoro-1,3-benzodioxol-5-YL)methylene]-1,3-thiazolidine-2,4-dione which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylene]-1,3-thiazolidine-2,4-dione (1287781-75-2,648449-76-7)

Guidance literature:

Refernces