4-[4-(3,5-Dioxohexyl)phenylcarbamoyl]butyric acid

Base Information

• Chemical Name: 4-[4-(3,5-Dioxohexyl)phenylcarbamoyl]butyric acid
• CAS No.: 192650-26-3
• Molecular Formula: C17H21NO5
• Molecular Weight: 319.357
• DSSTox Substance ID: DTXSID40595809
• Metabolomics Workbench ID: 62955
• Nikkaji Number: J1.429.031A
• Wikidata: Q27132793
• Mol file: 192650-26-3.mol

Synonyms:192650-26-3;4-[4-(3,5-dioxohexyl)phenylcarbamoyl]butyric acid;CHEBI:63773;5-[4-(3,5-Dioxohexyl)anilino]-5-oxopentanoic acid;Pentanoic acid, 5-[[4-(3,5-dioxohexyl)phenyl]amino]-5-oxo-;4-[4-(3,5-Dioxo-hexyl)-phenylcarbamoyl]-butyric acid;5-{[4-(3,5-dioxohexyl)phenyl]amino}-5-oxopentanoic acid;5-((4-(3,5-Dioxohexyl)phenyl)amino)-5-oxopentanoic acid;Epitope ID:161746;SCHEMBL1536714;DTXSID40595809;KWUITAARNKUOMJ-UHFFFAOYSA-N;PD193610;Q27132793

Chemical Property of 4-[4-(3,5-Dioxohexyl)phenylcarbamoyl]butyric acid

Chemical Property:

• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 319.14197277
• Heavy Atom Count: 23
• Complexity: 438

Purity/Quality:

>95.00% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)CC(=O)CCC1=CC=C(C=C1)NC(=O)CCCC(=O)O

Technology Process of 4-[4-(3,5-Dioxohexyl)phenylcarbamoyl]butyric acid

There total 2 articles about 4-[4-(3,5-Dioxohexyl)phenylcarbamoyl]butyric acid 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: 97.0%

6-(4-nitrophenyl)hexane-2,4-dione (192650-25-2) + Glutaconsaeureanhydrid (5926-95-4) → 4-[4-(3,5-dioxo-hexyl)-phenylcarbamoyl]-butyric acid (192650-26-3)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In tetrahydrofuran; at 20 ℃; for 16h;

Reference yield: 97.0%

6-(4-nitrophenyl)hexane-2,4-dione (192650-25-2) + Glutaconsaeureanhydrid (5926-95-4) + palladium (7440-05-3) → 4-[4-(3,5-dioxo-hexyl)-phenylcarbamoyl]-butyric acid (192650-26-3)

Guidance literature:

In tetrahydrofuran;

Reference yield: 71.0%

1-hydroxy-pyrrolidine-2,5-dione (6066-82-6) + 4-[4-(3,5-dioxo-hexyl)-phenylcarbamoyl]-butyric acid (192650-26-3) → 4-[4-(3,5-dioxo-hexyl)-phenylcarbamoyl]-butyric acid 2,5-dioxo-pyrrolidin-1-yl ester (782475-31-4)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.1016/j.bmc.2017.09.010

upstream raw materials:

6-(4-nitrophenyl)hexane-2,4-dione

Glutaconsaeureanhydrid

palladium

Downstream raw materials:

4-[4-(3,5-dioxo-hexyl)-phenylcarbamoyl]-butyric acid 2,5-dioxo-pyrrolidin-1-yl ester