2,4-Dioxo-4-(thiophen-2-yl)butanoic acid

Base Information

• Chemical Name: 2,4-Dioxo-4-(thiophen-2-yl)butanoic acid
• CAS No.: 105356-57-8
• Molecular Formula: C8H6O4S
• Molecular Weight: 198.199
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20378011
• Wikidata: Q82167435
• ChEMBL ID: CHEMBL183604
• Mol file: 105356-57-8.mol

Synonyms:105356-57-8;2,4-dioxo-4-(thiophen-2-yl)butanoic acid;2,4-dioxo-4-thiophen-2-ylbutanoic acid;4-Thien-2-yl-2,4-dioxobutanoic acid;CHEMBL183604;MFCD06245373;2-thienoylpyruvic acid;DTXSID20378011;2-Thiophenebutanoicacid, a,g-dioxo-;BDBM50152574;AKOS002669493;2,4-Dioxo-4-(thien-2-yl)butanoic acid;2,4-Dioxo-4-thiophen-2-yl-butyric acid;FT-0691442;4-thien-2-yl-2,4-dioxobutanoic acid, AldrichCPR

Chemical Property of 2,4-Dioxo-4-(thiophen-2-yl)butanoic acid

Chemical Property:

• Vapor Pressure: 4.34E-07mmHg at 25°C
• Refractive Index: 1.588
• Boiling Point: 399.2 °C at 760 mmHg
• PKA: 2.07±0.54(Predicted)
• Flash Point: 195.2 °C
• PSA: 99.68000
• Density: 1.465 g/cm³
• LogP: 0.97460
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 197.99867984
• Heavy Atom Count: 13
• Complexity: 249

Purity/Quality:

NLT 98% ^*data from raw suppliers

2,4-Dioxo-4-(thien-2-yl)butanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1)C(=O)CC(=O)C(=O)O

Technology Process of 2,4-Dioxo-4-(thiophen-2-yl)butanoic acid

There total 2 articles about 2,4-Dioxo-4-(thiophen-2-yl)butanoic 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:

2-Acetylthiophene (88-15-3,97511-16-5) → 4-thienyl-2,4-dioxobutanoic acid (105356-57-8)

Guidance literature:

2-Acetylthiophene; dialkyl oxalate (R=Me or Et); With sodium methylate; In tetrahydrofuran; methanol; at 20 ℃; for 2h;

With sodium hydroxide; In tetrahydrofuran; methanol; for 4h;

DOI:10.1016/j.bmcl.2004.07.028

Reference yield:

ethyl 2,4-dioxo-4-(thiophen-2-yl)butanoate (36983-36-5) → 4-thienyl-2,4-dioxobutanoic acid (105356-57-8)

Guidance literature:

With sulfuric acid;

Reference yield:

4-thienyl-2,4-dioxobutanoic acid (105356-57-8) → oxalic acid (144-62-7,97993-78-7)

Guidance literature:

upstream raw materials:

ethyl 2,4-dioxo-4-(thiophen-2-yl)butanoate

2-Acetylthiophene

Downstream raw materials:

oxalic acid

Refernces