ethyl 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylate

Base Information

• Chemical Name: ethyl 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylate
• CAS No.: 173281-01-1
• Molecular Formula: C10H13 N O2 S2
• Molecular Weight: 243.35
• Hs Code.: 2934999090
• European Community (EC) Number: 833-821-5
• ChEMBL ID: CHEMBL1310561
• DSSTox Substance ID: DTXSID90406916
• Nikkaji Number: J3.432.945A
• Wikidata: Q82212065
• Mol file: 173281-01-1.mol

Synonyms:173281-01-1;2-amino-4,7-dihydro-5h-thieno[2,3-c]thiopyran-3-carboxylic acid ethyl ester;ethyl 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylate;ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate;ethyl 2-amino-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylate;5H-Thieno[2,3-c]thiopyran-3-carboxylic acid, 2-amino-4,7-dihydro-, ethyl ester;MLS000567689;BUBJJJMGHWCARG-UHFFFAOYSA-N;HMS2307C20;SCHEMBL3499288;CHEMBL1310561;DTXSID90406916;MFCD06368756;AKOS002305680;BS-21717;SMR000154192;EN300-11532;A852974;SR-01000061002;SR-01000061002-1;Z57050122;F3375-2619;ethyl2-amino-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate;InChI=1/C10H13NO2S2/c1-2-13-10(12)8-6-3-4-14-5-7(6)15-9(8)11/h2-5,11H2,1H

Chemical Property of ethyl 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylate

Chemical Property:

• Melting Point: 86-88 °C(Solv: methanol (67-56-1))
• Boiling Point: 460.5±45.0 °C(Predicted)
• PKA: 0.25±0.20(Predicted)
• PSA: 105.86000
• Density: 1.337±0.06 g/cm3(Predicted)
• LogP: 2.87750
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 243.03877100
• Heavy Atom Count: 15
• Complexity: 250

Purity/Quality:

97% ^*data from raw suppliers

Ethyl2-amino-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCSC2)N

Technology Process of ethyl 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylate

There total 5 articles about ethyl 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-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: 97.0%

Tetrahydrothiopyran-4-one (1072-72-6) + ethyl 2-cyanoacetate (105-56-6) → 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylic acid ethyl ester (173281-01-1)

Guidance literature:

With sulfur; triethylamine; In water; at 20 ℃; for 4h; Reagent/catalyst;

DOI:10.1080/17415993.2013.860141

Reference yield:

ethyl 2-cyano-2-(2H-thiopyran-4(3H,5H,6H)-ylidene)acetate (10292-84-9) → 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylic acid ethyl ester (173281-01-1)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; sulfur; In water; at 20 ℃; for 4h;

DOI:10.3906/kim-1309-38

Reference yield:

3-methoxycarbonyltetrahydropyran-4-one (4160-61-6) → 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylic acid ethyl ester (173281-01-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 56.73 percent / 10 percent aq. H₂SO₄ / 6 h / 100 °C

2: 70 percent / sulfur; Et₂NH / ethanol / 1 h / 50 °C

With sulfuric acid; sulfur; diethylamine; In ethanol;

upstream raw materials:

Tetrahydrothiopyran-4-one

ethyl 2-cyanoacetate

3-methoxycarbonyltetrahydropyran-4-one

Dimethyl 3,3'-thiodipropionate

Downstream raw materials:

ethyl 2-[(triphenylphosphanylidene)amino]-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylate

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