7-Methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one

Base Information

• Chemical Name: 7-Methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one
• CAS No.: 145903-32-8
• Molecular Formula: C₁₀H₁₁NO₂S
• Molecular Weight: 209.269
• ChEMBL ID: CHEMBL3982028
• DSSTox Substance ID: DTXSID701227492
• Pharos Ligand ID: 6JWLAK9GY3SD

Synonyms:145903-32-8;7-Methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one;3,4-dihydro-7-methoxybenzo[f][1,4]thiazepin-5(2H)-one;7-METHOXY-3,4-DIHYDRO-2H-1,4-BENZOTHIAZEPIN-5-ONE;1,4-Benzothiazepin-5(2H)-one, 3,4-dihydro-7-methoxy-;SCHEMBL629534;1,4-Benzothiazepin-5(2H)-one,3,4-dihydro-7-methoxy-;CHEMBL3982028;TQR0293;GYYTWZZEOQZZDK-UHFFFAOYSA-N;DTXSID701227492;AKOS015901062;CS-0446896;FT-0747664;3,4-Dihydro-7-methoxy-1,4-benzothiazepin-5(2H)-one;7-Methoxy-5-oxo-2,3,4,5-tetrahydro-1,4-benzothiazepine

Chemical Property of 7-Methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one

Chemical Property:

• Vapor Pressure: 3.24E-09mmHg at 25°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 209.05104977
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=C(C=C1)SCCNC2=O

Technology Process of 7-Methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one

There total 11 articles about 7-Methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-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: 80.0%

5-methoxydithiosalicylic acid di-2-chloroethyl amide (793725-10-7) → 7-methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one (145903-32-8)

Guidance literature:

With triethylamine; trimethylphosphane; In tetrahydrofuran; Heating / reflux;

Reference yield: 50.0%

methyl 5-methoxy-2-sulfanyl-benzoate (55114-90-4) + 2-chloroethanamine hydrochloride (870-24-6) → 7-methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one (145903-32-8)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 100 ℃; for 1h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.9b00654

Reference yield: 24.0%

6-methoxy-2,3-dihydro-4H-thiochromen-4-one (13735-11-0) → 7-methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one (145903-32-8) + 7-methoxy-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one (110766-87-5)

Guidance literature:

With trimethylsilylazide; trifluoroacetic acid; at 20 ℃; for 48h;

DOI:10.1021/jm401090a

upstream raw materials:

methyl 5-methoxy-2-sulfanyl-benzoate

2-chloroethanamine hydrochloride

5-methoxydithiosalicylic acid di-2-chloroethyl amide

6-methoxy-2,3-dihydro-4H-thiochromen-4-one

Downstream raw materials:

7-methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine

S107

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