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

Base Information

• Chemical Name: 7-Methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine
• CAS No.: 145903-31-7
• Molecular Formula: C10H13NOS
• Molecular Weight: 195.285
• Hs Code.: 2934999090
• ChEMBL ID: CHEMBL3933375
• DSSTox Substance ID: DTXSID90473103
• Nikkaji Number: J2.748.125F
• Pharos Ligand ID: 65MYBZTTALWB
• Wikidata: Q72505981
• Mol file: 145903-31-7.mol

Synonyms:145903-31-7;7-Methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine;2,3,4,5-TETRAHYDRO-7-METHOXY-1,4-BENZOTHIAZEPINE;7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine;1,4-Benzothiazepine, 2,3,4,5-tetrahydro-7-methoxy-;MFCD11112160;SCHEMBL629995;CHEMBL3933375;AMY4279;DTXSID90473103;VXSSDKLUAZVADY-UHFFFAOYSA-N;BCP30465;AKOS006307964;DS-17791;SY278465;CS-0099179;FT-0731631;A808425;A1-01934;F9995-1472

Chemical Property of 7-Methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine

Chemical Property:

• Vapor Pressure: 0.000109mmHg at 25°C
• Refractive Index: 1.566
• Boiling Point: 336.9 °C at 760 mmHg
• Flash Point: 157.5 °C
• PSA: 46.56000
• Density: 1.125 g/cm³
• LogP: 2.21930
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.07178521
• Heavy Atom Count: 13
• Complexity: 165

Purity/Quality:

99% ^*data from raw suppliers

2,3,4,5-Tetrahydro-7-methoxy-1,4-benzothiazepine 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=C(C=C1)SCCNC2
• Uses: A tetrahydrobenzothiazepine compound for treating or reducing muscle fatigue. A tetrahydrobenzothiazepine compound for treating or reducing muscle fatigue. An intermediate of S-107, the ryanodine receptor-based Ca2+-channel stabilizer.

Technology Process of 7-Methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine

There total 14 articles about 7-Methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine 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: 94.5%

7-methoxy-3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one (145903-32-8) → 7-methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine (145903-31-7)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 70 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.9b00654

Reference yield:

benzyl 7-methoxy-2,3-dihydrobenzo[f][1,4]-thiazepine-4(5H)-carboxylate (1186400-77-0) → 7-methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine (145903-31-7)

Guidance literature:

benzyl 7-methoxy-2,3-dihydrobenzo[f][1,4]-thiazepine-4(5H)-carboxylate; With hydrogenchloride; water; In 1,4-dioxane; at 100 ℃;

With sodium hydroxide; In water;

Reference yield:

chloroethylamine (689-98-5) + 2-Amino-5-methoxybenzoic acid (6705-03-9) + trimethylphosphane (594-09-2) → 7-methoxy-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine (145903-31-7)

Guidance literature:

With thionyl chloride; LiAlH₄; Na₂S₂; triethylamine; In tetrahydrofuran;

upstream raw materials:

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

chloroethylamine

2-Amino-5-methoxybenzoic acid

trimethylphosphane

Downstream raw materials:

methyl-3-((7-methoxy-2,3-dihydrobenzo[f][1,4]thiazepin-4(5H)-yl)methyl)benzoate

S107

Refernces

• 1、 Smith, Chris D.,Wang, Aixia,Vembaiyan, Kannan,Zhang, Jingqun,Xie, Cuihong,Zhou, Qiang,Wu, Guogen,Chen, S. R. Wayne,Back, Thomas G.. "Novel carvedilol analogues that suppress store-overload-induced Ca 2+ release". . p. 8626 - 8655. Retrieved 2013/12/04.
• 2、 -. "COMPOUNDS AND METHODS FOR MODULATING ACTIVITY OF CALCIUM RELEASE CHANNELS". Page/Page column 42. . Retrieved 2010/11/04.