Azabuperone

Base Information

• Chemical Name: Azabuperone
• CAS No.: 2856-81-7
• Molecular Formula: C17H23 F N2 O
• Molecular Weight: 290.38
• Hs Code.: 2933990090
• UNII: 9P043590EX
• DSSTox Substance ID: DTXSID1046186
• Nikkaji Number: J7.923E
• Wikidata: Q27272843
• NCI Thesaurus Code: C73282
• Metabolomics Workbench ID: 155675
• ChEMBL ID: CHEMBL1965536
• Mol file: 2856-81-7.mol

Synonyms:azabuperone;azabutyrone;p-fluorophenyl-gamma-(1,4-diazabicyclo(4.3.0)nonanyl-4)propylketone

Chemical Property of Azabuperone

Chemical Property:

• Vapor Pressure: 3.31E-07mmHg at 25°C
• Boiling Point: 418.3°Cat760mmHg
• Flash Point: 206.8°C
• PSA: 23.55000
• Density: 1.17g/cm³
• LogP: 2.44440
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 290.17944152
• Heavy Atom Count: 21
• Complexity: 355

Purity/Quality:

99% ^*data from raw suppliers

Azabuperone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2CN(CCN2C1)CCCC(=O)C3=CC=C(C=C3)F

Technology Process of Azabuperone

There total 4 articles about Azabuperone 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: 76.0%

octahydropyrrolo[1,2-a]pyrazine (5654-83-1) + 1-(4-fluorophenyl)-4-bromo-1-butanone (40132-01-2) → 1-(4-fluoro-phenyl)-4-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-butan-1-one (2856-81-7)

Guidance literature:

With sodium hydrogencarbonate; In N,N-dimethyl-formamide; Heating;

Reference yield: 49.0%

diethyl ether (60-29-7,927820-24-4) + γ-chloro-p-fluorobutyrophenone dimethyl ketal (57390-39-3) + octahydropyrrolo[1,2-a]pyrazine (5654-83-1) → 1-(4-fluoro-phenyl)-4-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-butan-1-one (2856-81-7)

Guidance literature:

With potassium hydroxide; ammonium hydroxide; potassium iodide; In ethanol; dichloromethane; water;

Reference yield:

2,3-dioxo-1,4-diazabicyclo<4.3.0>nonane (88327-63-3) → 1-(4-fluoro-phenyl)-4-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-butan-1-one (2856-81-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 40 percent / LiAlH₄ / diethyl ether / 96 h / Heating

2: 76 percent / NaHCO₃ / dimethylformamide / Heating

With lithium aluminium tetrahydride; sodium hydrogencarbonate; In diethyl ether; N,N-dimethyl-formamide;

upstream raw materials:

octahydropyrrolo[1,2-a]pyrazine

1-(4-fluorophenyl)-4-bromo-1-butanone

2,3-dioxo-1,4-diazabicyclo<4.3.0>nonane

2-amino-methylpyrrolidine