Trepibutone

Base Information

• Chemical Name: Trepibutone
• CAS No.: 41826-92-0
• Molecular Formula: C₁₆H₂₂O₆
• Molecular Weight: 310.347
• Hs Code.: 2918990090
• UNII: H1187LU49Q
• DSSTox Substance ID: DTXSID6046634
• Nikkaji Number: J3.507F
• Wikipedia: Trepibutone
• Wikidata: Q7838676
• NCI Thesaurus Code: C66623
• Metabolomics Workbench ID: 154129
• ChEMBL ID: CHEMBL1725880
• Mol file: 41826-92-0.mol

Synonyms:3-(2',4',5'-triethoxybenzoyl)propionic acid;3-(2',4',5'-triethoxybenzoyl)propionic acid, sodium salt;AA 149

Chemical Property of Trepibutone

Chemical Property:

• Appearance/Colour: light yellow crystal powder
• Vapor Pressure: 9.27E-11mmHg at 25°C
• Melting Point: 146-150oC
• Refractive Index: 1.511
• Boiling Point: 498.6 °C at 760 mmHg
• PKA: 4.40±0.17(Predicted)
• Flash Point: 179.9 °C
• PSA: 82.06000
• Density: 1.148 g/cm³
• LogP: 2.93020
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 310.14163842
• Heavy Atom Count: 22
• Complexity: 357

Purity/Quality:

99% ^*data from raw suppliers

Trepibutone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC(=C(C=C1C(=O)CCC(=O)O)OCC)OCC
• Therapeutic Function: Choleretic

Technology Process of Trepibutone

There total 2 articles about Trepibutone 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:

methyl hydrogen succinate (3878-55-5) + 1,2,4-triethoxy-benzene (41827-15-0) → trepibutone (41826-92-0)

Guidance literature:

Multistep reaction; (i) polyphosphoric acid, (ii) aq. AcOH;

Reference yield:

→ trepibutone (41826-92-0)

Guidance literature:

/BRN= 61092/ 1) AcOH, H2SO4, Dioxan, 2 Std. / 120grad; 2) H2O;

Reference yield:

morpholine (110-91-8,99108-56-2) + trepibutone (41826-92-0) → 4-[4-oxo-4-(2,4,5-triethoxy-phenyl)-butyryl]-morpholine (63213-27-4)

Guidance literature:

With dicyclohexyl-carbodiimide; In dichloromethane; Ambient temperature;

upstream raw materials:

methyl hydrogen succinate

1,2,4-triethoxy-benzene

Downstream raw materials:

4-[4-oxo-4-(2,4,5-triethoxy-phenyl)-butyryl]-morpholine

3-(2'-hydroxy-4',5'-diethoxybenzoyl)propionic acid

4-(2,4,5-Triethoxybenzoyl)-buttersaeure

Refernces

• 1、 Murata,Satoh,Nohara,et al.. "Structure-activity relationships of 3-(substituted benzoyl)propionic acids, a new class of antispasmodics for biliary smooth muscle". . p. 17 - 20. Retrieved 2007/10/09.