Methyl 3-amino-5-methylthiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 3-amino-5-methylthiophene-2-carboxylate
• CAS No.: 76575-71-8
• Molecular Formula: C₇H₉NO₂S
• Molecular Weight: 171.22
• Hs Code.: 2934999090
• European Community (EC) Number: 814-593-6
• DSSTox Substance ID: DTXSID80356017
• Wikidata: Q72487180
• Mol file: 76575-71-8.mol

Synonyms:methyl 3-amino-5-methylthiophene-2-carboxylate;76575-71-8;3-Amino-5-methyl-thiophene-2-carboxylic acid methyl ester;2-Thiophenecarboxylic acid, 3-amino-5-methyl-, methyl ester;MFCD00130095;3-amino-5-methylthiophene-2-carboxylic acid methyl ester;Methyl 3-amino-5-methyl thiophene-2-carboxylate;SCHEMBL166726;DTXSID80356017;FVKMOPIFLCMZMI-UHFFFAOYSA-N;CS-D0235;AKOS006275447;FS-2174;PB15649;AM806835;SY040396;A9703;FT-0678646;Methyl 3-amino-5-methylthiophen-2-carboxylate;EN300-260448;methyl-3-amino-5-methylthiophene-2-carboxylate;J-511656;3-amino-5-methyl-2-thiophene-carboxylic acid, methyl ester;3-amino-5-methyl-2-thiophenecarboxylic acid, methyl ester;3-amino-5-methylthiophene-2-carboxylic acid, methyl ester

Chemical Property of Methyl 3-amino-5-methylthiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 0.000343mmHg at 25°C
• Melting Point: 84-85℃ (methanol )
• Refractive Index: 1.586
• Boiling Point: 319.2 °C at 760 mmHg
• PKA: 2.08±0.10(Predicted)
• Flash Point: 146.9 °C
• PSA: 80.56000
• Density: 1.264 g/cm³
• LogP: 2.00650
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 171.03539970
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

99%, ^*data from raw suppliers

Methyl3-amino-5-methylthiophene-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(S1)C(=O)OC)N
• Uses: Methyl 3-amino-5-methylthiophene-2-carboxylate is employed as a intermediate for pharmaceutical and chemical research.

Technology Process of Methyl 3-amino-5-methylthiophene-2-carboxylate

There total 2 articles about Methyl 3-amino-5-methylthiophene-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: 26.0%

but-2-enenitrile (4786-20-3,627-26-9) + Methyl thioglycolate (2365-48-2) → 5-methyl-3-aminothiophene-2-carboxylic acid methyl ester (76575-71-8)

Guidance literature:

but-2-enenitrile; With pyridine; chlorine; at 0 - 13 ℃;

Methyl thioglycolate; With potassium carbonate; In methanol; at 10 - 20 ℃; for 5h;

Reference yield:

→ 5-methyl-3-aminothiophene-2-carboxylic acid methyl ester (76575-71-8)

Guidance literature:

Reference yield:

5-methyl-3-aminothiophene-2-carboxylic acid methyl ester (76575-71-8) → 5-[3-(tert-Butyl-dimethyl-silanyloxy)-benzylcarbamoyl]-3-chloro-thiophene-2-carboxylic acid methyl ester (1400662-04-5)

Guidance literature:

Multi-step reaction with 5 steps

1.1: hydrogenchloride; sodium nitrite / water / 1 h / 0 °C

1.2: 0 - 65 °C

2.1: N-Bromosuccinimide / 1,1'-azobis(1-cyanocyclohexanenitrile) / tetrachloromethane / Reflux; pressure tube

3.1: sodium hydrogencarbonate / dimethyl sulfoxide / 4 h / 115 °C

4.1: periodic acid / acetonitrile / 0.5 h

4.2: 5 h

5.1: triethylamine; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 15 h / 20 °C

With hydrogenchloride; N-Bromosuccinimide; sodium hydrogencarbonate; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; periodic acid; triethylamine; sodium nitrite; 1,1'-azobis(1-cyanocyclohexanenitrile); In tetrachloromethane; water; dimethyl sulfoxide; N,N-dimethyl-formamide; acetonitrile;

upstream raw materials:

but-2-enenitrile

Methyl thioglycolate

Downstream raw materials:

2-methyl-10-oxo-10H-pyrido[1,2-a]thieno[3,2-d]pyrimidine-7-carboxylic acid

methyl 3-isothiocyanato-5-methylthiophene-2-carboxylate

3-chloro-5-methyl-2-thiophenecarboxylic acid

C₁₉H₁₃Cl₃N₂O₂S

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