Ethyl 4-(pyrrolidin-1-yl)benzoate

Base Information

• Chemical Name: Ethyl 4-(pyrrolidin-1-yl)benzoate
• CAS No.: 101038-63-5
• Molecular Formula: C13H17 N O2
• Molecular Weight: 219.283
• DSSTox Substance ID: DTXSID70354426
• Nikkaji Number: J2.279.147H
• Wikidata: Q82132549
• Mol file: 101038-63-5.mol

Synonyms:ethyl 4-(pyrrolidin-1-yl)benzoate;101038-63-5;4-Pyrrolidin-1-yl-benzoic acid ethyl ester;ethyl 4-pyrrolidin-1-ylbenzoate;4-pyrrolidin-1-ylbenzoic acid ethyl ester;BAS 01217122;ethyl 4-pyrrolidinobenzoate;TimTec1_008389;Oprea1_629201;Oprea1_723946;SCHEMBL3898465;DTXSID70354426;RKJDCQVVECOVJR-UHFFFAOYSA-N;HMS1557N07;BEA03863;ethyl 4-(pyrrolidine-1-yl)benzoate;MFCD01552913;STK722055;AKOS000509972;CS-0339947;FT-0737846;SR-01000310447;SR-01000310447-1;METHYL4-CHLORO-5,8-DIFLUORO-QUINOLINE-2-CARBOXYLATE

Chemical Property of Ethyl 4-(pyrrolidin-1-yl)benzoate

Chemical Property:

• Melting Point: 114-116 °C(Solv: ethanol (64-17-5))
• Boiling Point: 352.5±25.0 °C(Predicted)
• PKA: 3.12±0.40(Predicted)
• PSA: 29.54000
• Density: 1.105±0.06 g/cm3(Predicted)
• LogP: 2.52850
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 219.125928785
• Heavy Atom Count: 16
• Complexity: 228

Purity/Quality:

98%min ^*data from raw suppliers

4-Pyrrolidin-1-yl-benzoicacidethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N2CCCC2

Technology Process of Ethyl 4-(pyrrolidin-1-yl)benzoate

There total 7 articles about Ethyl 4-(pyrrolidin-1-yl)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: 95.0%

pyrrolidine (123-75-1) + 4-iodobenzoic acid ethyl ester (51934-41-9) → ethyl 4-(pyrrolidine-1-yl)benzoate (101038-63-5)

Guidance literature:

With potassium phosphate; copper(l) iodide; N-((1-oxy-pyridin-2-yl)methyl)oxalamic acid; In dimethyl sulfoxide; at 25 ℃; chemoselective reaction; Schlenk technique; Inert atmosphere; Sealed tube;

DOI:10.1002/ejoc.201500279

Reference yield: 92.0%

pyrrolidine (123-75-1) + Ethyl 4-bromobenzoate (5798-75-4) → ethyl 4-(pyrrolidine-1-yl)benzoate (101038-63-5)

Guidance literature:

With nickel(II) bromide dimethoxyethane; In N,N-dimethyl acetamide; at 25 ℃; regiospecific reaction; Inert atmosphere; Irradiation; Alkaline conditions;

DOI:10.1126/science.aaw3254

Reference yield: 91.0%

1,4-dibromo-butane (110-52-1) + p-aminoethylbenzoate (94-09-7) → ethyl 4-(pyrrolidine-1-yl)benzoate (101038-63-5)

Guidance literature:

With potassium carbonate; In water; at 120 ℃; for 0.333333h; microwave irradiation;

DOI:10.1021/ol050683t

upstream raw materials:

1,4-dibromo-butane

p-aminoethylbenzoate

1,4-ditosyloxybutane

pyrrolidine