4-Methoxy-2-phenyl-1,5-benzothiazepine

Base Information

• Chemical Name: 4-Methoxy-2-phenyl-1,5-benzothiazepine
• CAS No.: 104505-69-3
• Molecular Formula: C₁₆H₁₃NOS
• Molecular Weight: 267.351
• DSSTox Substance ID: DTXSID60546191
• Mol file: 104505-69-3.mol

Synonyms:104505-69-3;4-Methoxy-2-phenyl-1,5-benzothiazepine;DTXSID60546191

Chemical Property of 4-Methoxy-2-phenyl-1,5-benzothiazepine

Chemical Property:

• PSA: 46.89000
• LogP: 3.94540
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 267.07178521
• Heavy Atom Count: 19
• Complexity: 371

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=NC2=CC=CC=C2SC(=C1)C3=CC=CC=C3

Technology Process of 4-Methoxy-2-phenyl-1,5-benzothiazepine

There total 6 articles about 4-Methoxy-2-phenyl-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: 90.0%

trimethoxonium tetrafluoroborate (420-37-1) + 2-phenylbenzo[b][1,4]thiazepin-4(5H)-one (5667-03-8) → 4-Methoxy-2-phenyl-1,5-benzothiazepin (104505-69-3)

Guidance literature:

In dichloromethane; for 24h; Ambient temperature;

Reference yield: 36.0%

5-methyl-2-phenylbenzo[b][1,4]thiazepin-4(5H)-one (30752-15-9) → 4-Methoxy-2-phenyl-1,5-benzothiazepin (104505-69-3)

Guidance literature:

In acetic acid; at 150 ℃; for 24h;

Reference yield:

2-amino-benzenethiol (137-07-5) → 4-Methoxy-2-phenyl-1,5-benzothiazepin (104505-69-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 2) NaH / 1) 160 deg C, 1 h, 2) DMSO, r.t., overnight

2: 36 percent / acetic acid / 24 h / 150 °C

With sodium hydride; In acetic acid;

upstream raw materials:

5-methyl-2-phenylbenzo[b][1,4]thiazepin-4(5H)-one

trimethoxonium tetrafluoroborate

2-phenylbenzo[b][1,4]thiazepin-4(5H)-one

2-amino-benzenethiol

Downstream raw materials:

2-Methoxy-4-phenylchinolin