Phenylmethyl beta-oxocyclobutanepropanoate

Base Information

• Chemical Name: Phenylmethyl beta-oxocyclobutanepropanoate
• CAS No.: 212200-58-3
• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.279
• DSSTox Substance ID: DTXSID401281560
• Mol file: 212200-58-3.mol

Synonyms:SCHEMBL7689034;DTXSID401281560;Phenylmethyl beta-oxocyclobutanepropanoate;212200-58-3

Chemical Property of Phenylmethyl beta-oxocyclobutanepropanoate

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 232.109944368
• Heavy Atom Count: 17
• Complexity: 275

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC(C1)C(=O)CC(=O)OCC2=CC=CC=C2

Technology Process of Phenylmethyl beta-oxocyclobutanepropanoate

There total 3 articles about Phenylmethyl beta-oxocyclobutanepropanoate 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:

Cyclobutanecarbonyl chloride (5006-22-4) → benzyl 3-oxo-3-cyclobutylpropionate (212200-58-3)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine / CH₂Cl₂ / 2 h / 0 - 20 °C

2: toluene / 80 °C

With pyridine; In dichloromethane; toluene;

DOI:10.1021/jm980093j

Reference yield:

5-cyclobutanecarbonyl-2,2-dimethyl-1,3-dioxane-4,6-dione (134302-13-9) + benzyl alcohol (100-51-6,185532-71-2) → benzyl 3-oxo-3-cyclobutylpropionate (212200-58-3)

Guidance literature:

In toluene; at 80 ℃; Yield given;

DOI:10.1021/jm980093j

Reference yield:

→ benzyl 3-oxo-3-cyclobutylpropionate (212200-58-3)

Guidance literature:

upstream raw materials:

5-cyclobutanecarbonyl-2,2-dimethyl-1,3-dioxane-4,6-dione

benzyl alcohol

Cyclobutanecarbonyl chloride

Downstream raw materials:

2-Cyclobutyl-6-methyl-4-phenylethynyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-benzyl ester 5-ethyl ester

Refernces

• 1、 Li, An-Hu,Moro, Stefano,Melman, Neli,Ji, Xiao-Duo,Jacobson, Kenneth A.. "Structure-activity relationships and molecular modeling of 3,5-diacyl- 2,4-dialkylpyridine derivatives as selective A3 adenosine receptor antagonists". . p. 3186 - 3201. Retrieved 2007/10/03.