Methyl 3-(pyrrolidin-1-ylmethyl)benzoate

Base Information

• Chemical Name: Methyl 3-(pyrrolidin-1-ylmethyl)benzoate
• CAS No.: 321198-22-5
• Molecular Formula: C13H17NO2
• Molecular Weight: 219.283
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10700206
• Wikidata: Q82631433
• Mol file: 321198-22-5.mol

Synonyms:321198-22-5;Methyl 3-(pyrrolidin-1-ylmethyl)benzoate;METHYL 3-(1-PYRROLIDYLMETHYL)BENZOATE;Methyl 3-[(pyrrolidin-1-yl)methyl]benzoate;MFCD09909459;3-pyrrolidin-1-ylmethyl-benzoic acid methyl ester;SCHEMBL1373046;DTXSID10700206;CIEZKBUYAMSZBS-UHFFFAOYSA-N;WMA19822;AC5891;AKOS015950570;Methyl3-(pyrrolidin-1-ylmethyl)benzoate;SY005960;TS-00491;CS-0314920;FT-0764146

Chemical Property of Methyl 3-(pyrrolidin-1-ylmethyl)benzoate

Chemical Property:

• PSA: 29.54000
• LogP: 2.00690
• Storage Temp.: 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 219.125928785
• Heavy Atom Count: 16
• Complexity: 236

Purity/Quality:

97% ^*data from raw suppliers

Methyl 3-[(pyrrolidin-1-yl)methyl]benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC(=C1)CN2CCCC2

Technology Process of Methyl 3-(pyrrolidin-1-ylmethyl)benzoate

There total 1 articles about Methyl 3-(pyrrolidin-1-ylmethyl)benzoate 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%

pyrrolidine (123-75-1) + 3-methoxycarbonylbenzyl bromide (1129-28-8) → methyl 3-[(pyrrolidin-1-yl)methyl]-benzoate (321198-22-5)

Guidance literature:

With potassium carbonate; sodium iodide; In acetonitrile; at 80 ℃; for 20h;

DOI:10.3390/ph14050412

Reference yield: 100.0%

methyl 3-[(pyrrolidin-1-yl)methyl]-benzoate (321198-22-5) → 3-(pyrrolidin-1-ium-1-ylmethyl)benzoic acid chloride (887922-93-2)

Guidance literature:

With hydrogenchloride; water; at 90 ℃; for 4h;

Reference yield: 47.6%

methyl 3-[(pyrrolidin-1-yl)methyl]-benzoate (321198-22-5) → 3-(pyrrolidin-1′-ylmethyl)-benzaldehyde (884507-42-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; pentane; at 20 ℃; for 2h;

DOI:10.1016/j.ejmech.2008.03.003

upstream raw materials:

pyrrolidine

3-methoxycarbonylbenzyl bromide

Downstream raw materials:

3-(pyrrolidin-1-ium-1-ylmethyl)benzoic acid chloride

3-(pyrrolidin-1′-ylmethyl)-benzaldehyde

3-((pyrrolidin-1-yl)methyl)benzoic acid