Benzoic acid, 4-(2-oxo-1-piperidinyl)-, methyl ester

Base Information

• Chemical Name: Benzoic acid, 4-(2-oxo-1-piperidinyl)-, methyl ester
• CAS No.: 503614-97-9
• Molecular Formula: C13H15NO3
• Molecular Weight: 233.267
• DSSTox Substance ID: DTXSID30469262
• Wikidata: Q82296896
• Mol file: 503614-97-9.mol

Synonyms:503614-97-9;Benzoic acid, 4-(2-oxo-1-piperidinyl)-, methyl ester;SCHEMBL4195522;DTXSID30469262

Chemical Property of Benzoic acid, 4-(2-oxo-1-piperidinyl)-, methyl ester

Chemical Property:

• Melting Point: 120-121 °C
• Boiling Point: 456.2±28.0 °C(Predicted)
• PSA: 46.61000
• Density: 1.189±0.06 g/cm3(Predicted)
• LogP: 2.05510
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.10519334
• Heavy Atom Count: 17
• Complexity: 295

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)N2CCCCC2=O

Technology Process of Benzoic acid, 4-(2-oxo-1-piperidinyl)-, methyl ester

There total 6 articles about Benzoic acid, 4-(2-oxo-1-piperidinyl)-, methyl ester 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: 99.0%

piperidin-2-one (675-20-7) + 4-methoxycarbonylphenyl bromide (619-42-1) → methyl 4-(2-oxopiperidin-1-yl)benzoate (503614-97-9)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; for 3h; Inert atmosphere; Reflux;

DOI:10.1080/14756366.2021.1941920

Reference yield: 70.0%

piperidin-2-one (675-20-7) + methyl 4-iodobenzoate (619-44-3) → methyl 4-(2-oxopiperidin-1-yl)benzoate (503614-97-9)

Guidance literature:

With potassium carbonate; N,N`-dimethylethylenediamine; copper(l) iodide; In toluene; at 100 ℃;

DOI:10.1016/j.bmcl.2008.03.092

Reference yield: 66.0%

4-(5-chloro-pentanoylamino)-benzoic acid methyl ester (889129-50-4) → methyl 4-(2-oxopiperidin-1-yl)benzoate (503614-97-9)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 20 ℃; for 4h;

DOI:10.1002/ejoc.200500677

upstream raw materials:

4-(5-chloro-pentanoylamino)-benzoic acid methyl ester

piperidin-2-one

methyl 4-iodobenzoate

5-Chlorovaleroyl chloride

Downstream raw materials:

5-chloro-N-(5-chloropyridin-2-yl)-3-methoxy-2-[4-(2-oxopiperidin-1-yl)benzoylamino]benzamide

5-chloro-N-(5-chloropyridin-2-yl)-2-({4-[(2-oxopiperidine)-1-yl]benzoyl}amino)benzamide

4-[(2-oxo-piperidine)-1-yl]benzoic acid