2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl 3-oxobutanoate

Base Information

• Chemical Name: 2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl 3-oxobutanoate
• CAS No.: 90096-18-7
• Molecular Formula: C16H21FN2O3
• Molecular Weight: 308.34800
• DSSTox Substance ID: DTXSID50571417
• Wikidata: Q82459496

Synonyms:90096-18-7;2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl 3-oxobutanoate;SCHEMBL10365454;DTXSID50571417;JZIXMKBJXIIEKJ-UHFFFAOYSA-N;2-[4-(4-fluorophenyl)-1-piperazinyl]ethyl acetoacetate

Chemical Property of 2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl 3-oxobutanoate

Chemical Property:

• PSA: 49.85000
• LogP: 1.47290
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 308.15362070
• Heavy Atom Count: 22
• Complexity: 376

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(=O)OCCN1CCN(CC1)C2=CC=C(C=C2)F

Technology Process of 2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl 3-oxobutanoate

There total 3 articles about 2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl 3-oxobutanoate 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: 85.0%

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 2-<4-(4-fluorophenyl)piperazin-1-yl>ethanol (90096-38-1) → 2-<4-(4-fluorophenyl)piperazin-1-yl>ethyl acetoacetate (90096-18-7)

Guidance literature:

With triethylamine; at 95 ℃; for 3h;

DOI:10.1002/ardp.19973300109

Reference yield:

1-(4-Fluorophenyl)piperazine (2252-63-3) → 2-<4-(4-fluorophenyl)piperazin-1-yl>ethyl acetoacetate (90096-18-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 55 percent / Et₃N / acetone / 24 h / Heating

2: 85 percent / Et₃N / 3 h / 95 °C

With triethylamine; In acetone;

DOI:10.1002/ardp.19973300109

Reference yield:

→ 2-(4-m-chlorophenyl-piperazino)-ethanol (51941-10-7) + 2-<4-(4-fluorophenyl)piperazin-1-yl>ethyl acetoacetate (90096-18-7)

Guidance literature:

upstream raw materials:

4-methyleneoxetan-2-one

2-<4-(4-fluorophenyl)piperazin-1-yl>ethanol

1-(4-Fluorophenyl)piperazine

Downstream raw materials:

ethyl 2-[4-(4-fluorophenyl)-1-piperazinyl]ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-{2-[4-(4-fluoro-phenyl)-piperazin-1-yl]-ethyl} ester 5-methyl ester

2-[4-(4-fluorophenyl)-1-piperazinyl]ethyl methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

2-[4-(4-fluorophenyl)-1-piperazinyl]ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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