5-tert-Butoxycarbonylamino-benzo[b]thiophene-2-carboxylic acid

Base Information

• Chemical Name: 5-tert-Butoxycarbonylamino-benzo[b]thiophene-2-carboxylic acid
• CAS No.: 292068-77-0
• Molecular Formula: C14H15NO4S
• Molecular Weight: 293.343
• European Community (EC) Number: 861-697-2
• DSSTox Substance ID: DTXSID00951801
• Nikkaji Number: J1.367.781F
• Wikidata: Q82930239
• Mol file: 292068-77-0.mol

Synonyms:292068-77-0;5-tert-Butoxycarbonylamino-benzo[b]thiophene-2-carboxylic acid;5-((tert-Butoxycarbonyl)amino)benzo[b]thiophene-2-carboxylic acid;5-{[(tert-butoxy)carbonyl]amino}-1-benzothiophene-2-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylic acid;Benzo[b]thiophene-2-carboxylic acid, 5-[[(1,1-dimethylethoxy)carbonyl]amino]-;5-([(TERT-BUTOXY)CARBONYL]AMINO)-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID;SCHEMBL16396248;DTXSID00951801;GLLFQKVJBXZJON-UHFFFAOYSA-N;AKOS015996347;DB-368823;CS-0235619;G53173;EN300-1590226;Z1505712201;5-(tert-butoxycarbonylamino)benzo[b]thiophene-2-carboxylic acid;5-((tert-Butoxycarbonyl)amino)benzo[b]thiophene-2-carboxylicacid;5-[(TERT-BUTOXYCARBONYL)AMINO]-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID

Chemical Property of 5-tert-Butoxycarbonylamino-benzo[b]thiophene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.55E-08mmHg at 25°C
• Boiling Point: 440.5°C at 760 mmHg
• Flash Point: 220.2°C
• PSA: 103.87000
• Density: 1.367g/cm³
• LogP: 4.01950
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 293.07217913
• Heavy Atom Count: 20
• Complexity: 393

Purity/Quality:

99% ^*data from raw suppliers

5-TERT-BUTOXYCARBONYLAMINO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC1=CC2=C(C=C1)SC(=C2)C(=O)O

Technology Process of 5-tert-Butoxycarbonylamino-benzo[b]thiophene-2-carboxylic acid

There total 6 articles about 5-tert-Butoxycarbonylamino-benzo[b]thiophene-2-carboxylic acid 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: 97.0%

ethyl 5-((tert-butoxycarbonyl)amino)benzo[b]thiophene-2-carboxylate + sodium methylate (124-41-4) → 5-((tert-butoxycarbonyl)amino)benzo[b]thiophene-2-carboxylic acid (292068-77-0)

Guidance literature:

In methanol; N,N-dimethyl-formamide; for 72h;

Reference yield: 89.0%

methyl 5-(tert-butyloxycarbonyl)aminobenzothiophene-2-carboxylate (292068-72-5) → 5-((tert-butoxycarbonyl)amino)benzo[b]thiophene-2-carboxylic acid (292068-77-0)

Guidance literature:

With sodium hydroxide; In methanol; at 60 ℃; for 4h;

DOI:10.1021/ja994192d

Reference yield:

methyl 5-nitrobenzo[b]thiophene-2-carboxylate (20699-86-9) → 5-((tert-butoxycarbonyl)amino)benzo[b]thiophene-2-carboxylic acid (292068-77-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: Fe / methanol / 12 h / Heating

1.2: 87 percent / aq. HCl / methanol / 2 h / Heating

2.1: 90 percent / tetrahydrofuran / 16 h / Heating

3.1: 89 percent / aq. NaOH / methanol / 4 h / 60 °C

With sodium hydroxide; iron; In tetrahydrofuran; methanol;

DOI:10.1021/ja994192d

upstream raw materials:

methyl 5-(tert-butyloxycarbonyl)aminobenzothiophene-2-carboxylate

methyl 5-nitrobenzo[b]thiophene-2-carboxylate

methyl 5-aminobenzo[b]thiophene-2-carboxylate

2-chloro-5-nitrobenzaldehyde

Downstream raw materials:

4-{[5-(4-tert-butoxycarbonylamino-benzoylamino)-benzo[b]thiophene-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester

4-{[5-(3-tert-butoxycarbonylamino-benzoylamino)-benzo[b]thiophene-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester

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