Ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

Base Information

• Chemical Name: Ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
• CAS No.: 89567-06-6
• Molecular Formula: C₁₁H₁₁ClN₂O₃S
• Molecular Weight: 286.739
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90368166
• Nikkaji Number: J292.239H
• Wikidata: Q82154523
• Mol file: 89567-06-6.mol

Synonyms:89567-06-6;ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate;ethyl 2-(chloromethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;MFCD03658018;2-Chloromethyl-5-methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester;SCHEMBL4523689;DTXSID90368166;NDYRHNGDLDUAFF-UHFFFAOYSA-N;BBL005625;STK500347;AKOS000271114;BS-9852;BB 0242414;FT-0679286;EN300-02031;SR-01000036215;SR-01000036215-1;Z55164284;2-(Chloromethyl)-4(3H)-oxo-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester;ethyl 2-chloromethyl-5-methyl-4-oxo-3,4-dihydrothieno-[2,3-d]pyrimidine-6-carboxylate;ethyl 2-chloromethyl-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate;ethyl2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate;2-Chloromethyl-5-methyl-4-oxo-3,4-dihydro-t hieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester;2-CHLOROMETHYL-5-METHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDINE-6-CARBOXYLICACIDETHYLESTER

Chemical Property of Ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

Chemical Property:

• PSA: 100.29000
• Density: 1.54g/cm³
• LogP: 2.20850
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 286.0178911
• Heavy Atom Count: 18
• Complexity: 402

Purity/Quality:

97% ^*data from raw suppliers

Ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CCl)C

Technology Process of Ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

There total 1 articles about Ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-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: 95.0%

diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate (4815-30-9) + chloroacetonitrile (107-14-2) → ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate (89567-06-6)

Guidance literature:

With hydrogenchloride; In water; for 0.166667h; Microwave irradiation;

DOI:10.1002/jhet.30

Reference yield:

ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate (89567-06-6) → 5-methyl-4-(methylamino)-2-(3-phenylpropyl)thieno[2,3-d]-pyrimidine-6-carboxylic acid

Guidance literature:

Multi-step reaction with 4 steps

1.1: 2 h / 145 °C

2.1: sodium hydride / tetrahydrofuran; mineral oil / 20 °C

2.2: 60 °C

3.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 0.08 h / 20 °C

3.2: 20 °C

4.1: sodium hydroxide / tetrahydrofuran; methanol; water / 20 °C

With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; sodium hydride; 1,8-diazabicyclo[5.4.0]undec-7-ene; sodium hydroxide; In tetrahydrofuran; methanol; water; acetonitrile; mineral oil; 2.1: |Horner-Wadsworth-Emmons Olefination;

DOI:10.1021/acs.jmedchem.6b01869

Reference yield:

ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate (89567-06-6) → ethyl 5-methyl-4-(methylamino)-2-(3-phenylpropyl)thieno[2,3-d]-pyrimidine-6-carboxylate

Guidance literature:

Multi-step reaction with 3 steps

1.1: 2 h / 145 °C

2.1: sodium hydride / tetrahydrofuran; mineral oil / 20 °C

2.2: 60 °C

3.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 0.08 h / 20 °C

3.2: 20 °C

With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; sodium hydride; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; acetonitrile; mineral oil; 2.1: |Horner-Wadsworth-Emmons Olefination;

DOI:10.1021/acs.jmedchem.6b01869

upstream raw materials:

diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate

chloroacetonitrile

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