4-(4-Methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine

Base Information

• Chemical Name: 4-(4-Methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
• CAS No.: 64820-39-9
• Molecular Formula: C22H19NS
• Molecular Weight: 329.45800
• DSSTox Substance ID: DTXSID50391778
• Nikkaji Number: J1.969.454B
• Mol file: 64820-39-9.mol

Synonyms:4-(4-methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine;64820-39-9;DTXSID50391778;QIIKCFPSNCDERB-UHFFFAOYSA-N;AE-848/37316016;2-Phenyl-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine

Chemical Property of 4-(4-Methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine

Chemical Property:

• PSA: 37.66000
• LogP: 5.78850
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 329.12382078
• Heavy Atom Count: 24
• Complexity: 431

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3SC(C2)C4=CC=CC=C4

Technology Process of 4-(4-Methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine

There total 2 articles about 4-(4-Methylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine 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: 73.0%

(E)-1-(4-methylphenyl)-3-phenyl-2-propen-1-one (14802-30-3) + 2-amino-benzenethiol (137-07-5) → 2-phenyl-4-p-tolyl-2,3-dihydro-benzo[b][1,4]thiazepine (64820-39-9)

Guidance literature:

With silica gel; at 80 ℃; for 3h;

DOI:10.1081/SCC-120034159

Reference yield:

→ 2-phenyl-4-p-tolyl-2,3-dihydro-benzo[b][1,4]thiazepine (64820-39-9)

Guidance literature:

Reference yield:

2-phenyl-4-p-tolyl-2,3-dihydro-benzo[b][1,4]thiazepine (64820-39-9) → 2-Phenyl-4-p-tolyl-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepine (166273-71-8)

Guidance literature:

With hydrogenchloride; 2-amino-benzenethiol; In ethanol; for 12h; Heating;

upstream raw materials:

(E)-1-(4-methylphenyl)-3-phenyl-2-propen-1-one

2-amino-benzenethiol

Downstream raw materials:

2-Phenyl-4-p-tolyl-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepine

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