Elopiprazole

Base Information

• Chemical Name: Elopiprazole
• CAS No.: 115464-77-2
• Molecular Formula: C23H22 F N3 O
• Molecular Weight: 375.44
• UNII: 419A0R564U
• DSSTox Substance ID: DTXSID20151109
• Nikkaji Number: J615.837D
• Wikipedia: Elopiprazole
• Wikidata: Q5367189
• NCI Thesaurus Code: C73329
• Pharos Ligand ID: M2H5JDCHKF5A
• ChEMBL ID: CHEMBL292187
• Mol file: 115464-77-2.mol

Synonyms:1-(7-benzofuranyl)-4-((5-(4-fluorophenyl)-1H-pyrrol-2-yl)methyl)piperazine;DU 29894;DU-29894

Chemical Property of Elopiprazole

Chemical Property:

• Vapor Pressure: 7.65E-12mmHg at 25°C
• Boiling Point: 542.8°Cat760mmHg
• Flash Point: 282.1°C
• PSA: 35.41000
• Density: 1.269g/cm³
• LogP: 4.89210
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 375.17469050
• Heavy Atom Count: 28
• Complexity: 504

Purity/Quality:

99%+, ^*data from raw suppliers

ELOPIPRAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CC2=CC=C(N2)C3=CC=C(C=C3)F)C4=CC=CC5=C4OC=C5
• Uses: Elopiprazole can be used as therapeutic nanoparticles.

Technology Process of Elopiprazole

There total 6 articles about Elopiprazole 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: 90.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-(4-fluorophenyl)-1H-pyrrole (110319-94-3) + 1-(benzofuran-7-yl)piperazine hydrochloride (115464-81-8) → 2-<<4-(7-benzofuranyl)-1-piperazinyl>methyl>-5-(4-fluorophenyl)pyrrole (115464-77-2)

Guidance literature:

With sodium acetate; In ethanol; water; at 20 ℃; for 3h; Heating;

DOI:10.1021/jm00118a011

Reference yield:

nitro-7 benzofuranne (18761-32-5) → 2-<<4-(7-benzofuranyl)-1-piperazinyl>methyl>-5-(4-fluorophenyl)pyrrole (115464-77-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 92 percent / hydrazine hydrate / Raney nickel / methanol / 1 h / Heating

2: 72 percent / 2.) HCl / chlorobenzene / 72 h / Heating

3: 90 percent / NaOAc / ethanol; H₂O / 3 h / 20 °C / Heating

With hydrogenchloride; sodium acetate; hydrazine hydrate; nickel; In methanol; ethanol; water; chlorobenzene;

DOI:10.1021/jm00118a011

Reference yield:

7-nitrobenzofuran-2-carboxylic acid (90483-98-0) → 2-<<4-(7-benzofuranyl)-1-piperazinyl>methyl>-5-(4-fluorophenyl)pyrrole (115464-77-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 82 percent / CuO / quinoline / 0.5 h / 180 - 200 °C

2: 92 percent / hydrazine hydrate / Raney nickel / methanol / 1 h / Heating

3: 72 percent / 2.) HCl / chlorobenzene / 72 h / Heating

4: 90 percent / NaOAc / ethanol; H₂O / 3 h / 20 °C / Heating

With hydrogenchloride; sodium acetate; hydrazine hydrate; copper(II) oxide; nickel; In quinoline; methanol; ethanol; water; chlorobenzene;

DOI:10.1021/jm00118a011

upstream raw materials:

formaldehyd

2-(4-fluorophenyl)-1H-pyrrole

1-(benzofuran-7-yl)piperazine hydrochloride

nitro-7 benzofuranne

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