Methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate
• CAS No.: 35212-86-3
• Molecular Formula: C₁₀H₈ClNO₂S
• Molecular Weight: 241.698
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50384766
• Mol file: 35212-86-3.mol

Synonyms:methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate;35212-86-3;methyl 3-amino-4-chlorobenzo[b]thiophene-2-carboxylate;SCHEMBL4343748;DTXSID50384766;POFRZYJVEIUDHS-UHFFFAOYSA-N;METHYL3-AMINO-4-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE;MFCD01566406;STL131901;AKOS005069354;CS-0213488;FT-0679979;10Y-0710;methyl 3-amino-4-chloro-1-benzo[b]thiophene-2-carboxylate

Chemical Property of Methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 1.89E-06mmHg at 25°C
• Melting Point: 105-109°
• Refractive Index: 1.693
• Boiling Point: 395.1°Cat760mmHg
• PKA: -0.14±0.10(Predicted)
• Flash Point: 192.7°C
• PSA: 80.56000
• Density: 1.463g/cm³
• LogP: 3.50470
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 240.9964274
• Heavy Atom Count: 15
• Complexity: 264

Purity/Quality:

99%, ^*data from raw suppliers

Methyl3-Amino-4-chloro-1-benzothiophene-2-carboxylate ^*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)C=CC=C2Cl)N

Technology Process of Methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate

There total 5 articles about Methyl 3-amino-4-chloro-1-benzothiophene-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: 87.3%

2-chloro-6-nitrobenzonitrile (6575-07-1) + Methyl thioglycolate (2365-48-2) → methyl 3-amino-4-chlorobenzo[b]thiophene-2-carboxylate (35212-86-3)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide; at 0 ℃; for 1h;

Reference yield: 44.0%

Methyl thioglycolate (2365-48-2) + 3-amino-4-chloro-1H-indazole (20925-60-4) → methyl 3-amino-4-chlorobenzo[b]thiophene-2-carboxylate (35212-86-3)

Guidance literature:

With tert.-butylhydroperoxide; copper diacetate; potassium carbonate; sodium hydroxide; In water; acetonitrile; at 80 ℃; for 22h; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.orglett.9b02288

Reference yield:

2,6-dichlorobenzaldehyde (83-38-5) → methyl 3-amino-4-chlorobenzo[b]thiophene-2-carboxylate (35212-86-3)

Guidance literature:

Multi-step reaction with 2 steps

1: S, NH₃ / various solvent(s) / 6 h / 160 °C

With ammonia; In various solvent(s);

upstream raw materials:

methyl chloroacetate

4-chloro-1,2-benzisothiazole

2,6-dichlorobenzaldehyde

2-chloro-6-nitrobenzonitrile

Downstream raw materials:

3-[3-(4-Bromo-2-fluoro-benzyl)-ureido]-4-chloro-benzo[b]thiophene-2-carboxylic acid methyl ester

[3-(4-Bromo-2-fluoro-benzyl)-9-chloro-2,4-dioxo-3,4-dihydro-2H-benzo[4,5]thieno[3,2-d]pyrimidin-1-yl]-acetic acid ethyl ester

3-(4-Bromo-2-fluoro-benzyl)-9-chloro-1H-benzo[4,5]thieno[3,2-d]pyrimidine-2,4-dione

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