2,3,4,5-Tetrahydro-1,5-benzothiazepine

Base Information

• Chemical Name: 2,3,4,5-Tetrahydro-1,5-benzothiazepine
• CAS No.: 40358-33-6
• Molecular Formula: C9H11 N S
• Molecular Weight: 165.259
• Hs Code.: 2934999090
• European Community (EC) Number: 828-749-6
• DSSTox Substance ID: DTXSID30275921
• Nikkaji Number: J2.088.331F
• Wikidata: Q82006182
• Mol file: 40358-33-6.mol

Synonyms:2,3,4,5-tetrahydro-1,5-benzothiazepine;40358-33-6;2,3,4,5-tetrahydrobenzo[b][1,4]thiazepine;2,3,4,5-tetrahydro-1,5-benzothiazepine hydrobromide;SCHEMBL1395667;DTXSID30275921;XSLBWZNMWUEVMS-UHFFFAOYSA-N;HMS1773H14;STK509601;AKOS000264932;CS-0270479;EN300-11411;A904643;Z57044255;F2124-0746

Chemical Property of 2,3,4,5-Tetrahydro-1,5-benzothiazepine

Chemical Property:

• Vapor Pressure: 0.00206mmHg at 25°C
• Boiling Point: 290.6°C at 760 mmHg
• PKA: 4.47±0.20(Predicted)
• Flash Point: 129.5°C
• PSA: 37.33000
• Density: 1.105g/cm³
• LogP: 2.73230
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 165.06122053
• Heavy Atom Count: 11
• Complexity: 127

Purity/Quality:

97% ^*data from raw suppliers

2,3,4,5-Tetrahydrobenzo[b][1,4]thiazepine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNC2=CC=CC=C2SC1
• Uses: 2,3,4,5-Tetrahydro-1,5-benzothiazepine is a reactant in the preparation of substituted 3,3-difluoro-2-oxindoles via intramolecular C-H difluoroalkylation.

Technology Process of 2,3,4,5-Tetrahydro-1,5-benzothiazepine

There total 10 articles about 2,3,4,5-Tetrahydro-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: 85.0%

3-(2-bromophenylsulfanyl)propylamine → 2,3,4,5-tetrahydro-benzo[b][1,4]thiazepine (40358-33-6)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -78 - 20 ℃;

DOI:10.3987/com-04-10169

Reference yield: 76.0%

thiochroman-4-one oxime (15857-68-8) → 2,3,4,5-tetrahydro-benzo[b][1,4]thiazepine (40358-33-6)

Guidance literature:

With dichloroaluminum hydride; In cyclopentyl methyl ether; at 0 - 20 ℃; for 2.25h;

DOI:10.3390/molecules17067348

Reference yield: 72.0%

thiochroman-4-one oxime (15857-68-8) → 2,3,4,5-tetrahydro-benzo[b][1,4]thiazepine (40358-33-6) + 3,4-dihydro-2H-thiochromen-4-ylamine (93192-72-4)

Guidance literature:

With dichloroaluminum hydride; In diethyl ether; at 0 - 20 ℃; for 2h;

DOI:10.3390/molecules17067348

upstream raw materials:

2-amino-benzenethiol

1,3-dibromo-propane

(E)-thiochroman-4-one oxime

o-bromothiophenol

Downstream raw materials:

2,3,4,5-Tetrahydro-1,5-benzothiazepin hydrochloride

N-benzoyl-2,3,4,5-tetrahydro-1,5-benzothiazepine