2-Thiopheneglyoxylic acid

Base Information

• Chemical Name: 2-Thiopheneglyoxylic acid
• CAS No.: 4075-59-6
• Molecular Formula: C6H4 O3 S
• Molecular Weight: 156.162
• Hs Code.: 29349990
• European Community (EC) Number: 223-794-2
• UNII: 723A77PV2M
• DSSTox Substance ID: DTXSID90193733
• Nikkaji Number: J217.885K
• Wikidata: Q27266015
• ChEMBL ID: CHEMBL294445
• Mol file: 4075-59-6.mol

Synonyms:2-Thiopheneglyoxylic acid;4075-59-6;2-Oxo-2-(thiophen-2-yl)acetic acid;2-Oxo-2-(2-thienyl)acetic acid;2-THIENYLGLYOXYLIC ACID;Thiophene-2-glyoxylic acid;2-oxo-2-thiophen-2-ylacetic acid;alpha-Oxo-2-thiopheneacetic acid;alpha-Oxothiophen-2-acetic acid;C6H4O3S;UNII-723A77PV2M;Oxo-thiophen-2-yl-acetic acid;CHEMBL294445;723A77PV2M;EINECS 223-794-2;2-Thiopheneacetic acid, .alpha.-oxo-;Thienylglyoxylsaure;2-thiopheneglyoxylic;thienylglyoxylic acid;2-Thienyloxoacetic acid;thien-2-ylglyoxylic acid;thiophenyl oxo-acetic acid;2-thiophene glyoxylic acid;oxothien-2-yl-acetic acid;thien-2-yl-glyoxylic acid;oxothiophen-2-ylacetic acid;SCHEMBL71555;thiophen-2-yl-glyoxylic acid;BIDD:GT0541;Oxo(2-thienyl)acetic acid #;(thiophen-2-yl)oxo-acetic acid;2-Thiopheneglyoxylic acid, 95%;(thiophen-2-yl) oxo-acetic acid;DTXSID90193733;C6-H4-O3-S;.ALPHA.-THIENYLGLYOXALIC ACID;2-Oxo-2-(thiophen-2-yl)aceticacid;BDBM50102179;MFCD00005441;2-oxo-2-(thiopen-2-yl) acetic acid;AKOS005070282;.ALPHA.-OXO-2-THIOPHENEACETIC ACID;CS-0204912;FT-0613448;C80077;3Y-0962;W-106333;Q27266015;ACLIDINIUM METABOLITE (2-THIOPHENEGLYOXYLIC ACID)

Chemical Property of 2-Thiopheneglyoxylic acid

Chemical Property:

• Appearance/Colour: yellow to greenish crystalline powder
• Vapor Pressure: 0.00265mmHg at 25°C
• Melting Point: 88 - 91 C
• Refractive Index: 1.5151 (estimate)
• Boiling Point: 274.2 °C at 760 mmHg
• PKA: 2.09±0.54(Predicted)
• Flash Point: 119.7 °C
• PSA: 82.61000
• Density: 1.486 g/cm³
• LogP: 1.01540
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Sensitive.: Hygroscopic
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 155.98811516
• Heavy Atom Count: 10
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

α-oxo-2-ThiopheneaceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 26-27-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CSC(=C1)C(=O)C(=O)O
• Uses: 2-Thiopheneglyoxylic acid was used in the synthesis of europium complexes.

Technology Process of 2-Thiopheneglyoxylic acid

There total 18 articles about 2-Thiopheneglyoxylic 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: 100.0%

thienylglycoxylate dethyle (4075-58-5) → 2-thiopheneglyoxylic acid (4075-59-6)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 ℃; for 18h;

Reference yield: 88.0%

2-Acetylthiophene (88-15-3,97511-16-5) → 2-thiopheneglyoxylic acid (4075-59-6)

Guidance literature:

With nitrosylsulfuric acid; sulfuric acid; at -2 - 3 ℃; for 4h; Temperature; Large scale;

Reference yield: 80.0%

2-vinylthiophene (1918-82-7,25988-40-3) → 2-thiopheneglyoxylic acid (4075-59-6)

Guidance literature:

With tert.-butylhydroperoxide; water; tetra-(n-butyl)ammonium iodide; In acetonitrile; at 90 ℃; for 12h; Inert atmosphere; Glovebox; Schlenk technique; Green chemistry;

DOI:10.1021/acs.orglett.1c02021

upstream raw materials:

thiophene

Ethyl oxalyl chloride

2-ethylthiophene

thiophene-2-carbonyl cyanide

Downstream raw materials:

2-hydroxy-2,2-di(thiophen-2-yl)acetic acid

2-Cyclohexyl-2-(2-thienyl)glykolsaeure

3-(thiophen-2-yl)quinoxalin-2(1H)-one

2,2-di(thiophen-2-yl)acetic acid

Refernces

• 1、 Gokhale, Kunal M.,Telvekar, Vikas N.. "Novel peptidomimetic peptide deformylase (PDF) inhibitors of Mycobacterium tuberculosis". . p. 148 - 156. Retrieved 2020/08/26.
• 2、 Aganda, Kim Christopher C.,Hong, Boseok,Lee, Anna. "Visible-Light-Promoted Switchable Synthesis of C-3-Functionalized Quinoxalin-2(1H)-ones". supporting information. p. 1443 - 1448. Retrieved 2021/01/26.