(5E)-8-Chloro-5-(4-fluorophenyl)-3,4-dihydro-2H-1,6-benzothiazocine

Base Information

• Chemical Name: (5E)-8-Chloro-5-(4-fluorophenyl)-3,4-dihydro-2H-1,6-benzothiazocine
• CAS No.: 87696-85-3
• Molecular Formula: C16H13ClFNS
• Molecular Weight: 305.803
• DSSTox Substance ID: DTXSID30520307

Synonyms:87696-85-3;DTXSID30520307;(5E)-8-Chloro-5-(4-fluorophenyl)-3,4-dihydro-2H-1,6-benzothiazocine

Chemical Property of (5E)-8-Chloro-5-(4-fluorophenyl)-3,4-dihydro-2H-1,6-benzothiazocine

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 305.0441264
• Heavy Atom Count: 20
• Complexity: 354

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=NC2=C(C=CC(=C2)Cl)SC1)C3=CC=C(C=C3)F

Technology Process of (5E)-8-Chloro-5-(4-fluorophenyl)-3,4-dihydro-2H-1,6-benzothiazocine

There total 1 articles about (5E)-8-Chloro-5-(4-fluorophenyl)-3,4-dihydro-2H-1,6-benzothiazocine 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: 84.0%

4-(2-Amino-4-chloro-phenylsulfanyl)-1-(4-fluoro-phenyl)-butan-1-one → (E)-8-Chloro-5-(4-fluoro-phenyl)-3,4-dihydro-2H-benzo[b][1,4]thiazocine (87696-85-3)

Guidance literature:

toluene-4-sulfonic acid; In toluene; Heating;

DOI:10.1021/jo00175a024

Reference yield: 65.0%

(E)-8-Chloro-5-(4-fluoro-phenyl)-3,4-dihydro-2H-benzo[b][1,4]thiazocine (87696-85-3) → 8-Chloro-5-(4-fluoro-phenyl)-3,4,5,6-tetrahydro-2H-benzo[b][1,4]thiazocine (87697-04-9)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; Heating;

DOI:10.1021/jo00175a024

Reference yield: 40.0%

methyllithium (917-54-4) + (E)-8-Chloro-5-(4-fluoro-phenyl)-3,4-dihydro-2H-benzo[b][1,4]thiazocine (87696-85-3) → 8-chloro-3,4,5,6-tetrahydro-5-(p-fluorophenyl)-5-methyl-2H-1,6-benzothiazocine (87697-20-9)

Guidance literature:

In tetrahydrofuran; diethyl ether; for 72h; Ambient temperature;

DOI:10.1021/jo00175a024

Downstream raw materials:

5-butyl-8-chloro-3,4,5,6-tetrahydro-5-(p-fluorophenyl)-2H-1,6-benzothiazocine

8-chloro-3,4,5,6-tetrahydro-5-(p-fluorophenyl)-5-methyl-2H-1,6-benzothiazocine

6-chloro-3-(p-fluorophenyl)-2H-1,4-benzothiazine-Δ^2,α-acetaldehyde

6-chloro-3-(p-fluorophenyl)-2H-1,4-benzothiazine-Δ^2,β-ethanol acetate

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