1H-Pyrrole-1-propanoic acid, ethyl ester

Base Information

• Chemical Name: 1H-Pyrrole-1-propanoic acid, ethyl ester
• CAS No.: 50463-83-7
• Molecular Formula: C₉H₁₃NO₂
• Molecular Weight: 167.208
• DSSTox Substance ID: DTXSID60478867
• Nikkaji Number: J2.028.882E
• Wikidata: Q82312554
• Mol file: 50463-83-7.mol

Synonyms:1H-Pyrrole-1-propanoic acid, ethyl ester;50463-83-7;ethyl 3-pyrrol-1-ylpropanoate;SCHEMBL8036307;DTXSID60478867;ethyl 3-(1H-pyrrol-1-yl)propanoate;AKOS011235486

Chemical Property of 1H-Pyrrole-1-propanoic acid, ethyl ester

Chemical Property:

• Melting Point: 50 °C
• Boiling Point: 122 °C(Press: 23 Torr)
• PSA: 31.23000
• Density: 1.02±0.1 g/cm3(Predicted)
• LogP: 1.44130
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 167.094628657
• Heavy Atom Count: 12
• Complexity: 142

Purity/Quality:

1H-Pyrrole-1-propanoicacid,ethylester 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCN1C=CC=C1

Technology Process of 1H-Pyrrole-1-propanoic acid, ethyl ester

There total 5 articles about 1H-Pyrrole-1-propanoic acid, ethyl 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: 89.0%

cis,trans-2,5-dimethoxytetrahydrofuran (696-59-3) + 3-amino-propionic acid ethyl ester (924-73-2) → ethyl 3-(1-pyrrolo)propanoate (50463-83-7)

Guidance literature:

With potassium acetate; acetic acid; for 4.25h; Heating;

DOI:10.1021/jm000095f

Reference yield: 42.0%

pyrrole (109-97-7,30604-81-0) + ethyl acrylate (140-88-5,9003-32-1) → ethyl 3-(1-pyrrolo)propanoate (50463-83-7)

Guidance literature:

With aluminum oxide; potassium fluoride; In N,N-dimethyl-formamide; at 20 ℃; for 24h;

DOI:10.1016/j.tetlet.2005.03.112

Reference yield: 27.0%

cis,trans-2,5-dimethoxytetrahydrofuran (696-59-3) + ethyl β-alaninate hydrochloride (4244-84-2) → ethyl 3-(1-pyrrolo)propanoate (50463-83-7)

Guidance literature:

With sodium acetate; In acetic acid; at 80 ℃; for 3h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.joc.7b00446

upstream raw materials:

potassium pyrrolide

ethyl 3-chloropropanoate

cis,trans-2,5-dimethoxytetrahydrofuran

3-amino-propionic acid ethyl ester

Downstream raw materials:

N-(2-carboxyethyl)pyrrole