Methyl 3-amino-4-methyl-4,5-dihydrothiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 3-amino-4-methyl-4,5-dihydrothiophene-2-carboxylate
• CAS No.: 125089-02-3
• Molecular Formula: C7H11 N O2 S
• Molecular Weight: 173.236
• Hs Code.: 2934999090
• European Community (EC) Number: 603-030-8
• DSSTox Substance ID: DTXSID00390670
• Nikkaji Number: J645.073C
• Mol file: 125089-02-3.mol

Synonyms:125089-02-3;Methyl 3-amino-4-methyl-4,5-dihydrothiophene-2-carboxylate;4-METHYL-3-AMINO-2-(METHOXYCARBONYL)-4,5-DIHYDROTHIOPHENE;methyl 4-amino-3-methyl-2,3-dihydrothiophene-5-carboxylate;Oprea1_380239;SCHEMBL9505586;DTXSID00390670;KHUBACFPTYUTGI-UHFFFAOYSA-N;STL326869;AKOS006277143;s10373;CS-0329171;FT-0652225;A805348;Methyl 3-amino-4-methyl-4,5-dihydro-2-thiophenecarboxylate;Methyl3-amino-4-methyl-4,5-dihydrothiophene-2-carboxylate;2-Thiophenecarboxylicacid,3-amino-4,5-dihydro-4-methyl-,methyl ester

Chemical Property of Methyl 3-amino-4-methyl-4,5-dihydrothiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 0.00186mmHg at 25°C
• Boiling Point: 292.2°C at 760 mmHg
• PKA: 4.73±0.40(Predicted)
• Flash Point: 130.5°C
• PSA: 77.62000
• Density: 1.214g/cm³
• LogP: 1.41290
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 173.05104977
• Heavy Atom Count: 11
• Complexity: 213

Purity/Quality:

99.9% ^*data from raw suppliers

Methyl3-amino-4-methyl-4,5-dihydrothiophene-2-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CSC(=C1N)C(=O)OC

Technology Process of Methyl 3-amino-4-methyl-4,5-dihydrothiophene-2-carboxylate

There total 1 articles about Methyl 3-amino-4-methyl-4,5-dihydrothiophene-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: 85.0%

Methyl thioglycolate (2365-48-2) + methacrylonitrile (126-98-7,25067-61-2) → 3-amino-2-carbomethoxy-4-methyl-4,5-dihydrothiophene (125089-02-3)

Guidance literature:

With sodium methylate; In methanol; for 48h; Ambient temperature;

DOI:10.1021/jo00110a057

Reference yield:

3-amino-2-carbomethoxy-4-methyl-4,5-dihydrothiophene (125089-02-3) → 3-amino-4-methyl-2-thiophenecarboxylic acid methyl ester (85006-31-1)

Guidance literature:

With dihydrogen peroxide; In ethyl acetate; isopropyl alcohol;

Reference yield:

3-amino-2-carbomethoxy-4-methyl-4,5-dihydrothiophene (125089-02-3) → 5-Benzylsulfanyl-6-isopropenyl-1H-pyrimidine-2,4-dione

Guidance literature:

Multi-step reaction with 3 steps

1: 2.) NH₃ / 1.) dioxane, 8 h, 2.) CHCl₃, 10 min

2: 68 percent / aq. NaOH / 0.5 h / Heating

3: 90 percent / 1 N aq. NaOH / 24 h / Ambient temperature

With sodium hydroxide; ammonia;

DOI:10.1021/jo00110a057

upstream raw materials:

Methyl thioglycolate

methacrylonitrile

Downstream raw materials:

3-amino-4-methyl-2-thiophenecarboxylic acid methyl ester