1-(4-Pyrrolidin-1-ylphenyl)ethanone

Base Information

• Chemical Name: 1-(4-Pyrrolidin-1-ylphenyl)ethanone
• CAS No.: 21557-09-5
• Molecular Formula: C12H15 N O
• Molecular Weight: 189.257
• Hs Code.: 2933990090
• European Community (EC) Number: 681-896-6
• DSSTox Substance ID: DTXSID60352971
• Nikkaji Number: J356.294H
• Wikidata: Q72505221
• Mol file: 21557-09-5.mol

Synonyms:21557-09-5;4'-(1-Pyrrolidino)acetophenone;1-(4-pyrrolidin-1-ylphenyl)ethanone;4-(1-PYRROLIDINO)ACETOPHENONE;1-(4-(pyrrolidin-1-yl)phenyl)ethanone;1-[4-(pyrrolidin-1-yl)phenyl]ethanone;1-(4-Pyrrolidin-1-yl-phenyl)-ethanone;4'-(1-PYRROLIDINYL)ACETOPHENONE;1-[4-(pyrrolidin-1-yl)phenyl]ethan-1-one;1-(4-(pyrrolidin-1-yl)phenyl)ethan-1-one;SCHEMBL909633;DTXSID60352971;WNRFELFKDNNURJ-UHFFFAOYSA-N;WAA55709;MFCD01075691;STK793008;AKOS000221512;1-[4-(1-pyrrolidinyl)phenyl]ethanone;SB35420;AS-17948;CS-0206142;FT-0616489;4'-(1-Pyrrolidinyl)acetophenone, AldrichCPR;EN300-1831604;1-[4-(1-PYRROLIDINYL)PHENYL]-1-ETHANONE;A815469

Chemical Property of 1-(4-Pyrrolidin-1-ylphenyl)ethanone

Chemical Property:

• Vapor Pressure: 7.41E-05mmHg at 25°C
• Melting Point: 129-131°C
• Refractive Index: 1.556
• Boiling Point: 342.7°Cat760mmHg
• PKA: 2.71±0.40(Predicted)
• Flash Point: 136.5°C
• PSA: 20.31000
• Density: 1.078g/cm³
• LogP: 2.55440
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 189.115364102
• Heavy Atom Count: 14
• Complexity: 200

Purity/Quality:

99% ^*data from raw suppliers

4''-(1-Pyrrolidino)acetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(4-Pyrrolidin-1-ylphenyl)ethanone

There total 16 articles about 1-(4-Pyrrolidin-1-ylphenyl)ethanone 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) + 1-(4-fluorophenyl)ethanone (403-42-9) → N-(4-acetylphenyl)pyrrolidine (21557-09-5)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 90 ℃; for 24h; Inert atmosphere;

DOI:10.21577/0103-5053.20200013

Reference yield: 98.0%

pyrrolidine (123-75-1) + 4-Iodoacetophenone (13329-40-3) → N-(4-acetylphenyl)pyrrolidine (21557-09-5)

Guidance literature:

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

DOI:10.1002/ejoc.201500279

Reference yield: 96.1%

pyrrolidine (123-75-1) + para-bromoacetophenone (99-90-1) → N-(4-acetylphenyl)pyrrolidine (21557-09-5)

Guidance literature:

With C₃₀H₂₅BrN₃PPdS; potassium carbonate; In iso-butanol; at 100 ℃; for 24h; Inert atmosphere;

DOI:10.1016/j.tetlet.2012.12.070

upstream raw materials:

pyrrolidine

para-chloroacetophenone

4-acetophenyl triflate

cis,trans-2,5-dimethoxytetrahydrofuran

Downstream raw materials:

α-bromo-4-(1-pyrrolidino)acetophenone

C₁₉H₁₈ClNO

β-chloro-β-(4-pyrrolidinophenyl)propenal

Refernces

• 1、 Barbosa, Sandro L.,Baroni, Adriano C. M.,Croda, Júlio,Gomes, Giovana B.,Guerrero, Palimécio G.,Moreira, Flora M. F.,Oliveira, Jefferson R. S.,Perdomo, Renata T.,Shiguemoto, Cristiane Y. K.,das Neves, Amarith R.. "Design, Synthesis and Antitubercular Activity of Novel Isoniazid?Cyclic?Amine?Azachalcones Hybrids". . p. 1284 - 1295. Retrieved 2020/10/14.
• 2、 -. "Preparation method for series synthesis of phenylpyrrolidine derivative under metal catalysis". Paragraph 0016. . Retrieved 2020/09/16.