5-20-03-00028 (Beilstein Handbook Reference)

Base Information

• Chemical Name: 5-20-03-00028 (Beilstein Handbook Reference)
• CAS No.: 62349-04-6
• Molecular Formula: C₁₈H₂₆N₂O₃S
• Molecular Weight: 350.482
• DSSTox Substance ID: DTXSID60977901

Synonyms:BRN 1263288;5-20-03-00028 (Beilstein Handbook Reference);Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-piperidinylacetyl)amino)-, ethyl ester;DTXSID60977901;Ethyl 2-{[1-(3,6-dihydropyridin-1(2H)-yl)-1-hydroxyethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property of 5-20-03-00028 (Beilstein Handbook Reference)

Chemical Property:

• Vapor Pressure: 6.49E-13mmHg at 25°C
• Boiling Point: 549.6°C at 760 mmHg
• Flash Point: 286.2°C
• Density: 1.269g/cm³
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 350.16641387
• Heavy Atom Count: 24
• Complexity: 487

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(C)(N3CCC=CC3)O

Technology Process of 5-20-03-00028 (Beilstein Handbook Reference)

There total 7 articles about 5-20-03-00028 (Beilstein Handbook Reference) 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: 76.0%

piperidine (110-89-4) + 2-chloroacetylamino-3-carbethoxy-4,5,6,7-tetrahydrobenzothiophene (60442-41-3) → 2-(2-piperidin-1-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (62349-04-6)

Guidance literature:

In 1,4-dioxane; for 4h; Heating;

Reference yield:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) → 2-(2-piperidin-1-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (62349-04-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 63 percent / acetic acid / 3 h / Heating

2: 76 percent / dioxane / 4 h / Heating

In 1,4-dioxane; acetic acid;

Reference yield:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) + 2-(1-piperidinyl)acetyl chloride (50618-83-2) → 2-(2-piperidin-1-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (62349-04-6)

Guidance literature:

With pyridine; In dichloromethane; at 20 ℃;

DOI:10.1016/j.bmcl.2012.10.087

upstream raw materials:

piperidine

2-chloroacetylamino-3-carbethoxy-4,5,6,7-tetrahydrobenzothiophene

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

ethyl 2-cyano-2-cyclohexylideneacetate

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