5-Cyanothiophene-2-carboxylic acid

Base Information

• Chemical Name: 5-Cyanothiophene-2-carboxylic acid
• CAS No.: 59786-39-9
• Molecular Formula: C6H3NO2S
• Molecular Weight: 153.161
• Hs Code.: 2934999090
• European Community (EC) Number: 831-937-0
• DSSTox Substance ID: DTXSID60423579
• Nikkaji Number: J1.427.696C
• Wikidata: Q72459252
• Mol file: 59786-39-9.mol

Synonyms:5-cyanothiophene-2-carboxylic acid;59786-39-9;2-Thiophenecarboxylic acid, 5-cyano-;MFCD12027190;Thiophene-2-carboxylic acid, 5-cyano-;SCHEMBL3960184;5-cyanothiophene-2-carboxylicacid;DTXSID60423579;5-Cyano-thiophene-2-carboxylic acid;STK503925;AKOS000266613;BS-13340;SY194482;BB 0252802;CS-0205393;FT-0679220;EN300-97862;A855932;Z1198343175

Chemical Property of 5-Cyanothiophene-2-carboxylic acid

Chemical Property:

• Melting Point: 199℃
• Boiling Point: 345.6±27.0 °C(Predicted)
• PKA: 2.81±0.10(Predicted)
• PSA: 89.33000
• Density: 1.51±0.1 g/cm3(Predicted)
• LogP: 1.31798
• Storage Temp.: Keep in dark place,Sealed in dry,Store in freezer, under -20°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 152.98844951
• Heavy Atom Count: 10
• Complexity: 195

Purity/Quality:

97% ^*data from raw suppliers

5-Cyanothiophene-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(SC(=C1)C(=O)O)C#N

Technology Process of 5-Cyanothiophene-2-carboxylic acid

There total 1 articles about 5-Cyanothiophene-2-carboxylic acid 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: 92.0%

thiophene-2-carbonitrile (1003-31-2) + carbon dioxide (124-38-9,18923-20-1) → 5-cyanothiophene-2-carboxylic acid (59786-39-9)

Guidance literature:

With 2,3,6,7-tetramethoxy-9(10H)-anthracenone; caesium carbonate; In dimethyl sulfoxide; at 25 ℃; for 18h; under 2280.15 Torr; regioselective reaction; Irradiation; Sealed tube;

DOI:10.1016/j.chempr.2020.08.022

Reference yield:

5-cyanothiophene-2-carboxylic acid (59786-39-9) + C26H28N2 → C32H29N3OS

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In tetrahydrofuran; at 20 ℃;

Reference yield:

5-cyanothiophene-2-carboxylic acid (59786-39-9) + C24H29N5O3 → cis-1-3-(5-cyanothiophene-2-carboxamido)cyclohexyl-2-(pyridin-2-yl)-1Hbenzo[d]imidazole-5-carboxamide

Guidance literature:

C₂₄H₂₉N₅O₃; With trifluoroacetic acid; at 20 ℃; for 18h;

5-cyanothiophene-2-carboxylic acid; With HATU; N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20 ℃; for 4h;

DOI:10.1021/acsmedchemlett.5b00389

upstream raw materials:

thiophene-2-carbonitrile

carbon dioxide

Downstream raw materials:

C₂₄H₂₀N₆O₃S

C₂₄H₂₀N₆O₃S

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