4-(2-Thienyl)butyric acid

Base Information

• Chemical Name: 4-(2-Thienyl)butyric acid
• CAS No.: 4653-11-6
• Molecular Formula: C8H10O2S
• Molecular Weight: 170.232
• Hs Code.: 29309099
• European Community (EC) Number: 225-090-0
• UNII: VLB4C9G6WY
• DSSTox Substance ID: DTXSID70196868
• Nikkaji Number: J205D
• Wikidata: Q27093431
• Metabolomics Workbench ID: 56363
• ChEMBL ID: CHEMBL1230333
• Mol file: 4653-11-6.mol

Synonyms:4-(2-thienyl)butyric acid;4-TByA

Chemical Property of 4-(2-Thienyl)butyric acid

Chemical Property:

• Appearance/Colour: clear slightly brownish liquid
• Vapor Pressure: 0.000628mmHg at 25°C
• Melting Point: 13.5-15 °C
• Refractive Index: n20/D 1.532(lit.)
• Boiling Point: 296.9 °C at 760 mmHg
• PKA: 4.71±0.10(Predicted)
• Flash Point: 133.4 °C
• PSA: 65.54000
• Density: 1.221 g/cm³
• LogP: 2.15540
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 170.04015073
• Heavy Atom Count: 11
• Complexity: 136

Purity/Quality:

97% ^*data from raw suppliers

2-ThiophenebutanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1)CCCC(=O)O
• Uses: 2-Thiophenebutanoic Acid is used to prepare cell-penetrating peptide α-keto-amide calpain inhibitors as potential treatment for muscular dystrophy. it is also used to prepare isochroman carboxylic acid derivatives as potential anti-diabetic agents.

Technology Process of 4-(2-Thienyl)butyric acid

There total 6 articles about 4-(2-Thienyl)butyric 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%

4-(Thiophene-2-yl)butanenitrile (28424-69-3) → 2-thiophenebutyric acid (4653-11-6)

Guidance literature:

With potassium hydroxide; In ethanol; for 24h; Heating;

DOI:10.1021/jo00102a037

Reference yield: 85.0%

4-oxo-4-thiophen-2-yl-butyric acid (4653-08-1) → 2-thiophenebutyric acid (4653-11-6)

Guidance literature:

With potassium hydroxide; hydrazine hydrate; In diethylene glycol; at 180 ℃; for 7h;

DOI:10.1016/S0223-5234(99)80011-7

Reference yield:

4-[2]thienyl-butyric acid amide (4653-12-7) → 2-thiophenebutyric acid (4653-11-6)

Guidance literature:

With potassium hydroxide;

DOI:10.1021/ja01124a061

upstream raw materials:

4-[2]thienyl-butyric acid amide

4-oxo-4-thiophen-2-yl-butyric acid

4-(Thiophene-2-yl)butanenitrile

4-(thien-2-yl)-4-oxobutyric acid methyl ester

Downstream raw materials:

4-keto-4,5,6,7-tetrahydrothianaphthene

2-hexanoyl-6,7-dihydrobenzothiophen-4(5H)one

2-acetyl-6,7-dihydrobenzothiophen-4(5H)-one

2-propionyl-6,7-dihydrobenzothiophen-4(5H)one

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