2-(4-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Base Information

• Chemical Name: 2-(4-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
• CAS No.: 77261-89-3
• Molecular Formula: C16H15NO2S
• Molecular Weight: 285.367
• DSSTox Substance ID: DTXSID20504419
• Nikkaji Number: J516.249A

Synonyms:77261-89-3;2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one;SCHEMBL9602657;DTXSID20504419;2-(4-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Chemical Property of 2-(4-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Chemical Property:

• PSA: 67.12000
• LogP: 3.95590
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 285.08234989
• Heavy Atom Count: 20
• Complexity: 341

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C2CC(=O)NC3=CC=CC=C3S2

Technology Process of 2-(4-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

There total 3 articles about 2-(4-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one 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: 70.0%

(E)-3-(4-methoxyphenyl)acrylic acid (943-89-5) + 2-amino-benzenethiol (137-07-5) → 2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one (77261-89-3)

Guidance literature:

With tetrabutyl ammonium fluoride; In neat (no solvent); at 80 ℃; for 24h; Green chemistry;

DOI:10.1016/j.tetlet.2016.07.012

Reference yield: 70.0%

3-(4'-methoxyphenyl)propenoic acid (830-09-1) + 2-amino-benzenethiol (137-07-5) → 2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one (77261-89-3)

Guidance literature:

With tetrabutyl ammonium fluoride; at 80 ℃; for 24h;

DOI:10.1021/acs.jmedchem.0c02254

Reference yield:

(E)-3-(4-methoxyphenyl)-1-(1H-pyrazol-1-yl)prop-2-en-1-one + 2-amino-benzenethiol (137-07-5) → 2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one (77261-89-3)

Guidance literature:

With silica gel; In toluene; at 20 ℃; Inert atmosphere;

DOI:10.1002/chem.201700837

upstream raw materials:

3-(4'-methoxyphenyl)propenoic acid

2-amino-benzenethiol

(E)-3-(4-methoxyphenyl)acrylic acid

Downstream raw materials:

5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one

[2-(4-Methoxy-phenyl)-4-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazepin-5-yl]-acetic acid

2-(4-Methoxy-phenyl)-2,3-dihydro-5H-benzo[b][1,4]thiazepine-4-thione

3-[2-(4-Methoxy-phenyl)-4-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazepin-5-yl]-propionic acid

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