3-Benzothiazol-2-yl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamine

Base Information

• Chemical Name: 3-Benzothiazol-2-yl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamine
• CAS No.: 143361-87-9
• Molecular Formula: C15H14N2S2
• Molecular Weight: 286.422
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90368101
• Nikkaji Number: J482.077K
• Wikidata: Q82154422
• ChEMBL ID: CHEMBL2420746
• Mol file: 143361-87-9.mol

Synonyms:143361-87-9;3-Benzothiazol-2-yl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamine;3-(Benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-amine;3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;3-(Benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrobenzo-[b]thiophen-2-amine;Oprea1_721562;IFLab1_001001;CHEMBL2420746;SCHEMBL13833662;DTXSID90368101;HMS1414N11;Benzo[b]thiophen-2-amine,3-(2-benzothiazolyl)-4,5,6,7-tetrahydro-;MFCD02360332;NSC790950;STK815872;AKOS000115558;CCG-276930;NSC-790950;BS-26597;EN300-02287;AB00667155-01;A884982;Z56795338;F0289-0288;4,5,6,7-Tetrahydro-3-(benzothiazol-2-yl)benzo[b]thiophen-2-amine;[3-(benzothiazolyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-amine

Chemical Property of 3-Benzothiazol-2-yl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamine

Chemical Property:

• Vapor Pressure: 3.42E-11mmHg at 25°C
• Refractive Index: 1.738
• Boiling Point: 526.9 °C at 760 mmHg
• Flash Point: 272.5 °C
• PSA: 95.39000
• Density: 1.363 g/cm³
• LogP: 5.06700
• Storage Temp.: 2-8°C
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 286.05984080
• Heavy Atom Count: 19
• Complexity: 338

Purity/Quality:

99% ^*data from raw suppliers

3-Benzothiazol-2-yl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C(=C(S2)N)C3=NC4=CC=CC=C4S3

Technology Process of 3-Benzothiazol-2-yl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamine

There total 3 articles about 3-Benzothiazol-2-yl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamine 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: 79.0%

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) + 2-amino-benzenethiol (137-07-5) → 2-amino-3-(benzothiazol-2-yl)-4,5,6,7-tetrahydrobenzothiophene (143361-87-9)

Guidance literature:

With PPA; at 160 ℃; for 3h;

Reference yield: 74.0%

2-cyanomethylbenzothiazole (56278-50-3) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-amino-3-(benzothiazol-2-yl)-4,5,6,7-tetrahydrobenzothiophene (143361-87-9)

Guidance literature:

With sulfur; diethylamine; In ethanol; at 20 ℃; Cooling with ice;

DOI:10.1016/j.bmcl.2013.07.023

Reference yield:

2-amino-benzenethiol (137-07-5) → 2-amino-3-(benzothiazol-2-yl)-4,5,6,7-tetrahydrobenzothiophene (143361-87-9)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid / methanol

2: sulfur; diethylamine / ethanol / 20 °C / Cooling with ice

With sulfur; acetic acid; diethylamine; In methanol; ethanol; 2: |Gewald Aminoheterocycles Synthesis;

DOI:10.1016/j.bmcl.2013.07.023

upstream raw materials:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

2-amino-benzenethiol

2-cyanomethylbenzothiazole

cyclohexanone

Downstream raw materials:

N-(3-(benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-4'-chlorobiphenyl-4-sulfonamide

3-(benzo[d]thiazol-2-yl)-N-(4-fluorobenzylidene)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-amine

3-(benzo[d]thiazol-2-yl)-N-(4-chlorobenzylidene)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-amine

3-(benzo[d]thiazol-2-yl)-N-(2-chlorobenzylidene)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-amine

Refernces

• 1、 Elkholy, Yehya Mahmmoud. "Studies with 2-benzothiazolylacetonitrile: Synthesis of new 2-thienylbenzothiazoles and N-thienyl maleimide derivatives". . p. 115 - 122. Retrieved 2007/10/03.