Methyl 3-amino-5-tert-butylthiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 3-amino-5-tert-butylthiophene-2-carboxylate
• CAS No.: 175137-03-8
• Molecular Formula: C10H15NO2S
• Molecular Weight: 213.301
• Hs Code.: 2934999090
• European Community (EC) Number: 673-112-6
• DSSTox Substance ID: DTXSID90380540
• Nikkaji Number: J1.465.227B
• Wikidata: Q82170811
• Mol file: 175137-03-8.mol

Synonyms:175137-03-8;methyl 3-amino-5-tert-butylthiophene-2-carboxylate;Methyl 3-Amino-5-(Tert-Butyl)Thiophene-2-Carboxylate;3-Amino-5-tert-butyl-thiophene-2-carboxylic acid methyl ester;methyl 3-amino-5-[4-(tert-butyl)thiophene-2-carboxylate;3-Amino-5-tert-Butylthiophene-2-carboxylic acid methyl ester;Maybridge1_003935;Oprea1_366685;SCHEMBL173108;HMS552K19;DTXSID90380540;WHJBGOQJMFAKHY-UHFFFAOYSA-N;MFCD00068163;AKOS009096596;CCG-240225;FS-1478;SB23023;CS-0049129;FT-0628540;EN300-312930;P10058;SR-01000003419;J-511658;methyl 3-amino-5-tert-butyl-2-thiophenecarboxylate;SR-01000003419-1;3-Amino-5-tert-butyl-2-thiophenecarboxylic acid methyl ester;2-Thiophenecarboxylic acid, 3-amino-5-(1,1-dimethylethyl)-, methyl ester

Chemical Property of Methyl 3-amino-5-tert-butylthiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 7.87E-05mmHg at 25°C
• Melting Point: 94 °C
• Refractive Index: 1.548
• Boiling Point: 341.8 °C at 760 mmHg
• Flash Point: 160.5 °C
• PSA: 80.56000
• Density: 1.148g/cm³
• LogP: 2.99560
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 213.08234989
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

97% ^*data from raw suppliers

Methyl 3-amino-5-(tert-butyl)thiophene-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=C(S1)C(=O)OC)N

Technology Process of Methyl 3-amino-5-tert-butylthiophene-2-carboxylate

There total 4 articles about Methyl 3-amino-5-tert-butylthiophene-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: 94.0%

Methyl thioglycolate (2365-48-2) + 3-chloro-4,4-dimethylpent-2-enenitrile (216574-58-2) → methyl 3-amino-5-tert-butylthiophene-2-carboxylate (175137-03-8)

Guidance literature:

With potassium carbonate; In tetrahydrofuran; methanol; Heating;

DOI:10.1055/s-2002-31963

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) → methyl 3-amino-5-tert-butylthiophene-2-carboxylate (175137-03-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 61 percent / POCl₃ / 5 h / 60 °C

2: NH₂OH*HCl / dimethylformamide / 8 h / 110 °C

3: Ac₂O / 18 h / Heating

4: 94 percent / K₂CO₃ / methanol; tetrahydrofuran / Heating

With hydroxylamine hydrochloride; acetic anhydride; potassium carbonate; trichlorophosphate; In tetrahydrofuran; methanol; N,N-dimethyl-formamide; 1: Vilsmeier-Haack-Arnold reaction;

DOI:10.1055/s-2002-31963

Reference yield:

3-chloro-4,4-dimethylpent-2-enal (4302-24-3) → methyl 3-amino-5-tert-butylthiophene-2-carboxylate (175137-03-8)

Guidance literature:

Multi-step reaction with 3 steps

1: NH₂OH*HCl / dimethylformamide / 8 h / 110 °C

2: Ac₂O / 18 h / Heating

3: 94 percent / K₂CO₃ / methanol; tetrahydrofuran / Heating

With hydroxylamine hydrochloride; acetic anhydride; potassium carbonate; In tetrahydrofuran; methanol; N,N-dimethyl-formamide;

DOI:10.1055/s-2002-31963

upstream raw materials:

Methyl thioglycolate

3-chloro-4,4-dimethylpent-2-enenitrile

3,3-dimethyl-butan-2-one

3-chloro-4,4-dimethylpent-2-enal

Downstream raw materials:

methyl 3-(N-carbobenzyloxyamino)-5-tert-butylthiophene-2-carboxylate

N-(5-tert-butyl-2-carboxy-3-thienyl)-N'-(4-(4-pyridinylmethyl)phenyl)-urea

6-tert-butyl-4-chlorothieno[2,3-d]pyrimidine

6-tert-butyl-4-oxothieno[2,3-d]pyrimidine

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