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

Base Information

• Chemical Name: Methyl 3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate
• CAS No.: 119205-38-8
• Molecular Formula: C10H13 N O2 S
• Molecular Weight: 211.285
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30377752
• Nikkaji Number: J2.914.619E
• Wikidata: Q82167098
• Mol file: 119205-38-8.mol

Synonyms:119205-38-8;Methyl 3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate;methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;3-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER;SCHEMBL9722794;DTXSID30377752;WBBFZXDFNCRFGM-UHFFFAOYSA-N;MFCD05665152;CS-W007215;Benzo[b]thiophene-2-carboxylic acid, 3-amino-4,5,6,7-tetrahydro-, methyl ester;DS-14928;FT-0749247;N13230;EN300-7412702;Methyl3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate;3-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid methyl ester;Ethyl 3-amino-3a,4,5,6,7,7a-hexahydrobenzo[b]thiophene-2-carboxylate

Chemical Property of Methyl 3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 70-73 °C
• Refractive Index: 1.609
• Boiling Point: 414.337°C at 760 mmHg
• PKA: 2.24±0.20(Predicted)
• Flash Point: 204.384°C
• PSA: 80.56000
• Density: 1.273g/cm³
• LogP: 2.57690
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 211.06669983
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C2=C(S1)CCCC2)N

Technology Process of Methyl 3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate

There total 1 articles about Methyl 3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate 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: 80.0%

methyl-S-(2-cyanocyclohex-1-enyl)sulfanylacetate (1263199-68-3) → methyl 3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate (119205-38-8)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; for 0.5h; Reflux; Inert atmosphere;

DOI:10.1016/j.tetlet.2010.11.076

Reference yield: 67.0%

methyl 3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate (119205-38-8) + p-toluenesulfonyl chloride (98-59-9) → methyl 3-(tosylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate

Guidance literature:

With pyridine; In dichloromethane; at 20 ℃; for 43h; Inert atmosphere;

DOI:10.1055/s-0035-1561428

Reference yield:

methyl 3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate (119205-38-8) → N-allyl-N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothien-3-yl]-4-toluenesulfonamide

Guidance literature:

Multi-step reaction with 3 steps

1: pyridine / dichloromethane / 43 h / 20 °C / Inert atmosphere

2: potassium carbonate / acetone / 4 h / 20 °C

3: lithium aluminium tetrahydride / diethyl ether / 2.5 h / 0 - 20 °C / Inert atmosphere

With pyridine; lithium aluminium tetrahydride; potassium carbonate; In diethyl ether; dichloromethane; acetone;

DOI:10.1055/s-0035-1561428

upstream raw materials:

methyl-S-(2-cyanocyclohex-1-enyl)sulfanylacetate

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