Amitifadine

Base Information

• Chemical Name: Amitifadine
• CAS No.: 66504-40-3
• Molecular Formula: C11H11Cl2N
• Molecular Weight: 228.121
• UNII: GE0J375F8F,5W2YA6F455
• ChEMBL ID: CHEMBL592374
• DSSTox Substance ID: DTXSID001025835
• Metabolomics Workbench ID: 149600
• NCI Thesaurus Code: C169780
• Nikkaji Number: J2.353.715J
• Pharos Ligand ID: P9HQ5YSDJCGC,P9HY33ZU9W2Q
• Wikidata: Q2843568
• Wikipedia: Amitifadine

Synonyms:1-(3,4-dichlorophenyl)-3-azabicyclo-(3.1.0)hexane hydrochloride;amitifadine;DOV 21,947;DOV 216,303;DOV 216303;DOV 21947;DOV-21947;DOV21947;EB-1010

Chemical Property of Amitifadine

Chemical Property:

• Boiling Point: 324.4±37.0 °C(Predicted)
• PKA: 10.45±0.40(Predicted)
• PSA: 12.03000
• Density: 1.371
• LogP: 3.18310
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 227.0268547
• Heavy Atom Count: 14
• Complexity: 245

Purity/Quality:

99%, ^*data from raw suppliers

1-(3,4-Dichlorophenyl)-3-azabicyclo[3.1.0]hexane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C1(CNC2)C3=CC(=C(C=C3)Cl)Cl
• Isomeric SMILES: C1[C@H]2[C@@]1(CNC2)C3=CC(=C(C=C3)Cl)Cl

Technology Process of Amitifadine

There total 7 articles about Amitifadine 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: 65.0%

(±)-1-(3,4 dichlorophenyl)-3-azabicyclo[3.1.0]-hexane-2,4-dione (66504-44-7) → 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (66504-40-3)

Guidance literature:

With borane; In tetrahydrofuran; at 100 ℃; for 1h;

DOI:10.1021/jm00137a002

Reference yield:

borane tetrahydrofuran + 1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane (67644-29-5) → 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (66504-40-3) + (+/-)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0.]hexane hydrochloride (86215-36-3,410074-74-7)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In tetrahydrofuran;

Reference yield:

ethyl 3,4-dichlorophenylacetate (6725-45-7) → 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (66504-40-3)

Guidance literature:

Multi-step reaction with 5 steps

1: 80 percent / NBS, 48percent aq. HBr / CCl₄ / Heating

2: 29 percent / NaOEt / diethyl ether / 24 h / Ambient temperature

3: 40 percent / KOH / ethanol; H₂O / 6 h / Heating

4: 84 percent / urea / xylene / Heating

5: 65 percent / BH₃ / tetrahydrofuran / 1 h / 100 °C

With potassium hydroxide; N-Bromosuccinimide; borane; hydrogen bromide; sodium ethanolate; urea; In tetrahydrofuran; tetrachloromethane; diethyl ether; ethanol; water; xylene;

DOI:10.1021/jm00137a002

upstream raw materials:

(±)-1-(3,4 dichlorophenyl)-3-azabicyclo[3.1.0]-hexane-2,4-dione

ethyl 3,4-dichlorophenylacetate

ethyl α-bromo-3,4-dichlorophenylacetate

(1R,2S)-1-(3,4-Dichloro-phenyl)-cyclopropane-1,2-dicarboxylic acid

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