Regorafenib metabolite M4

Base Information

• Chemical Name: Regorafenib metabolite M4
• CAS No.: 1343498-72-5
• Molecular Formula: C₂₀H₁₃ClF₄N₄O₃
• Molecular Weight: 468.795
• UNII: 58I22S7HYD
• Wikidata: Q27261598
• Mol file: 1343498-72-5.mol

Synonyms:1343498-72-5;Regorafenib metabolite M4;BAY-751098;N-Desmethyl Regorafenib;UNII-58I22S7HYD;58I22S7HYD;4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)picolinamide;4-(4-((4-Chloro-3-(trifluoromethyl)phenyl)carbamoylamino)-3-fluoro-phenoxy)pyridine-2-carboxamide;2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-3-fluorophenoxy)-;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide;C20H13ClF4N4O3;SCHEMBL432444;UJAPQTJRMGFPQS-UHFFFAOYSA-N;AKOS040750712;BS-48500;F77336;Q27261598

Chemical Property of Regorafenib metabolite M4

Chemical Property:

• Melting Point: >195°C (dec.)
• Boiling Point: 496.8±45.0 °C(Predicted)
• PKA: 12.06±0.70(Predicted)
• Density: 1.552±0.06 g/cm3(Predicted)
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 468.0612306
• Heavy Atom Count: 32
• Complexity: 671

Purity/Quality:

98% ^*data from raw suppliers

N-Desmethyl Regorafenib ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)N)F)C(F)(F)F)Cl
• Uses: N-Desmethyl Regorafenib is a synthetic metabolite of Regorafenib (R143000) and is used for treatment and prevention of cancer.

Technology Process of Regorafenib metabolite M4

There total 1 articles about Regorafenib metabolite M4 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: 75.0%

4-(4-amino-3-fluorophenoxy)pyridine-2-carboxyamide (757251-54-0) + 4-chloro-3-(trifluoromethyl)phenyl isocyanate (327-78-6) → 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-2-pyridinecarboxamide (1343498-72-5)

Guidance literature:

In 1,4-dioxane; at 10 - 55 ℃; for 2h; Temperature; Inert atmosphere;

upstream raw materials:

4-(4-amino-3-fluorophenoxy)pyridine-2-carboxyamide

4-chloro-3-(trifluoromethyl)phenyl isocyanate

Refernces

• 1、 -. "Synthesis method of metafenib". Paragraph 0011. . Retrieved 2017/07/20.