Methyl 2-amino-4-phenylthiophene-3-carboxylate

Base Information

• Chemical Name: Methyl 2-amino-4-phenylthiophene-3-carboxylate
• CAS No.: 67171-55-5
• Molecular Formula: C12H11NO2S
• Molecular Weight: 233.291
• European Community (EC) Number: 672-043-9
• DSSTox Substance ID: DTXSID30350681
• Nikkaji Number: J2.282.620D
• Wikidata: Q72487305
• ChEMBL ID: CHEMBL1456242
• Mol file: 67171-55-5.mol

Synonyms:methyl 2-amino-4-phenylthiophene-3-carboxylate;67171-55-5;2-Amino-4-phenyl-thiophene-3-carboxylic acid methyl ester;2-Amino-4-phenylthiophene-3-carboxylic acid methyl ester;SMR000122717;ChemDiv3_014276;MLS000523644;SCHEMBL688523;METHYL2-AMINO-4-PHENYLTHIOPHENE-3-CARBOXYLATE;CHEMBL1456242;DTXSID30350681;BDBM139491;HMS1513I20;HMS2354F24;BBL015795;MFCD01050444;STK256668;AKOS000220131;CCG-202899;FS-1362;IDI1_030074;PD174973;A9015;EN300-201556;SR-01000451558;SR-01000451558-1;F0907-7814;US8889672, 5635527;Z275162240

Chemical Property of Methyl 2-amino-4-phenylthiophene-3-carboxylate

Chemical Property:

• Melting Point: 140-142°C
• Boiling Point: 379.5 °C at 760 mmHg
• Flash Point: 183.3 °C
• Density: 1.265 g/cm³
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 233.05104977
• Heavy Atom Count: 16
• Complexity: 253

Purity/Quality:

97% ^*data from raw suppliers

Methyl2-Amino-4-phenylthiophene-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(SC=C1C2=CC=CC=C2)N
• Uses: methyl 2-amino-4-phenylthiophene-3-carboxylate is a useful reactant for the synthesis thienopyrimidine-based FLT3 inhibitors.

Technology Process of Methyl 2-amino-4-phenylthiophene-3-carboxylate

There total 4 articles about Methyl 2-amino-4-phenylthiophene-3-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: 70.0%

acetophenone (98-86-2) + methyl 2-cyanoacetate (105-34-0) → 2-amino-4-phenylthiophene-3-carboxylic acid methyl ester (67171-55-5)

Guidance literature:

With morpholine; sulfur; In methanol; at 35 - 40 ℃; for 3.5h;

Reference yield:

Methyl-α-cyano-β-methyl-β-phenylacrylat (14505-27-2) → 2-amino-4-phenylthiophene-3-carboxylic acid methyl ester (67171-55-5)

Guidance literature:

With piperidine; sulfur; In ethanol; at 80 ℃;

DOI:10.1016/j.bmcl.2014.04.058

Reference yield:

acetophenone (98-86-2) → 2-amino-4-phenylthiophene-3-carboxylic acid methyl ester (67171-55-5)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium acetate / acetic acid; toluene / Reflux

2: sulfur; piperidine / ethanol / 80 °C

With piperidine; ammonium acetate; sulfur; In ethanol; acetic acid; toluene; 1: |Knoevenagel Condensation / 2: |Gewald Aminoheterocycles Synthesis;

DOI:10.1016/j.bmcl.2014.04.058

upstream raw materials:

acetophenone

methyl 2-cyanoacetate

Methyl-α-cyano-β-methyl-β-phenylacrylat

Downstream raw materials:

methyl 2-methoxycarbonylamino-4-phenylthiophene-3-carboxylate

6-Phenyl-2,3-dihydro-oxazolo[3,2-a]thieno[2,3-d]pyrimidin-5-one

methyl 2-(2-oxo-1-imidazolidinyl)-4-phenylthiophene-3-carboxylate

5-phenylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione

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