2,3,4,5-Tetrahydrobenzo[f][1,4]thiazepine

Base Information

• Chemical Name: 2,3,4,5-Tetrahydrobenzo[f][1,4]thiazepine
• CAS No.: 58980-39-5
• Molecular Formula: C9H11NS
• Molecular Weight: 165.25500
• Hs Code.: 2934999090
• ChEMBL ID: CHEMBL333343
• DSSTox Substance ID: DTXSID50483283
• Nikkaji Number: J775.076E
• Pharos Ligand ID: 32CV16VNKYCH
• Wikidata: Q72505383
• Mol file: 58980-39-5.mol

Synonyms:2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine;58980-39-5;2,3,4,5-tetrahydro-1,4-benzothiazepine;CHEMBL333343;6,7,8,9-Tetrahydro-5-thia-8-aza-benzocycloheptene;1,4-Benzothiazepine, 2,3,4,5-tetrahydro-;SCHEMBL2589907;DTXSID50483283;SUBDEKBXSIKCSA-UHFFFAOYSA-N;BDBM50052886;MFCD13194723;AKOS015856597;AS-36127;PD182779;CS-0171455;FT-0733802;2,3,4,5-tetrahydrobenzo[f]-1,4-thiazepine;EN300-111949;Z1255495971

Chemical Property of 2,3,4,5-Tetrahydrobenzo[f][1,4]thiazepine

Chemical Property:

• Boiling Point: 282℃
• PKA: 8.44±0.20(Predicted)
• Flash Point: 125℃
• PSA: 37.33000
• Density: 1.105
• LogP: 2.21070
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• 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[F][1,4]thiazepine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CSC2=CC=CC=C2CN1

Technology Process of 2,3,4,5-Tetrahydrobenzo[f][1,4]thiazepine

There total 8 articles about 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: 90.0%

3,4-dihydro-1,4-benzothiazepin-5(2H)-one (14944-00-4) → 2,3,4,5-Tetrahydro-1,4-benzothiazepine (58980-39-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 ℃; for 18h; Reflux;

DOI:10.1021/acs.jmedchem.8b01394

Reference yield:

sodium sulfate (7757-82-6) + 4,5-Dihydro-1,4-benzothiazepin-3(2H)-one (103693-32-9) → 2,3,4,5-Tetrahydro-1,4-benzothiazepine (58980-39-5)

Guidance literature:

In tetrahydrofuran;

Reference yield:

Methyl thiosalicylate (4892-02-8) → 2,3,4,5-Tetrahydro-1,4-benzothiazepine (58980-39-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydride / tetrahydrofuran; N,N-dimethyl-formamide; mineral oil / 0 - 20 °C

2: lithium aluminium tetrahydride / tetrahydrofuran / 18 h / 0 °C / Reflux

With lithium aluminium tetrahydride; sodium hydride; In tetrahydrofuran; N,N-dimethyl-formamide; mineral oil;

upstream raw materials:

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

2-(2-amino-ethylsulfanyl)-benzoic acid ethyl ester

sodium sulfate

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

Downstream raw materials:

4-benzoyl-2,3,4,5-tetrahydro-benzo[f][1,4]thiazepine

2,3-dihydro-5H-benzo[f][1,4]thiazepine-4-carboxylic acid anilide

2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide