3-(2-Thenoyl)propionic acid

Base Information

• Chemical Name: 3-(2-Thenoyl)propionic acid
• CAS No.: 4653-08-1
• Molecular Formula: C8H8 O3 S
• Molecular Weight: 184.216
• Hs Code.: 2934999090
• European Community (EC) Number: 225-089-5
• NSC Number: 31635,9624
• DSSTox Substance ID: DTXSID10196867
• Nikkaji Number: J265.529B
• Wikidata: Q27133279
• Metabolomics Workbench ID: 63379
• ChEMBL ID: CHEMBL4463491
• Mol file: 4653-08-1.mol

Synonyms:3-(2-Thenoyl)propionic acid;4653-08-1;4-Oxo-4-(2-thienyl)butyric acid;4-oxo-4-(thiophen-2-yl)butanoic acid;4-oxo-4-(2-thienyl)butanoic acid;4-oxo-4-thiophen-2-ylbutanoic acid;3-(2-thenoyl)propanoic acid;4-(thien-2-yl)-4-oxobutyric acid;4-oxo-4-(thien-2-yl)butyric acid;4-(thien-2-yl)-4-oxobutanoic acid;4-oxo-4-(thien-2-yl)butanoic acid;MFCD00022502;4-Oxo-4-thiophen-2-yl-butyric acid;4-(2-thiophenyl)-4-oxobutanoic acid;4-oxo-4-(2-thiophenyl)butanoic acid;CHEMBL4463491;CHEBI:64434;2-Thiophenebutanoic acid, gamma-oxo-;3-(2-Thenoyl)propionicAcid;NSC9624;Enamine_004421;Epitope ID:167705;SCHEMBL759462;3-(2-thenoyl)-propionic acid;2-Thiophenebutanoic acid, -oxo-;DTXSID10196867;gamma-Oxo-2-thiophenebutyric acid;4-oxo-4-thien-2-ylbutanoic acid;HMS1406I21;4-(2-thienyl)-4-oxobutyric acid;3-(.alpha.-Thenoyl)propionic acid;4-oxo-4 (2-thienyl)butanoic acid;NSC 9624;NSC-9624;NSC31635;STR05226;4-oxo-4-(2-thienyl)-butyric acid;EINECS 225-089-5;4-(2-thienyl)-4-keto-butyric acid;BBL027878;BDBM50530958;NSC 31635;NSC-31635;STK526633;AKOS000114545;AC-7356;2-Thiophenebutanoic acid, .gamma.-oxo-;NCGC00341556-01;SY005887;TS-00222;4-Oxo-4-(2-thienyl)butyric acid, 97%;BB 0218447;CS-0008965;FT-0635379;EN300-00085;AB01332565-02;A924242;AA-516/30040028;SR-01000399692;J-515909;J-640133;J-800137;SR-01000399692-1;Q27133279;Z56857914

Chemical Property of 3-(2-Thenoyl)propionic acid

Chemical Property:

• Appearance/Colour: Beige crystalline powder
• Vapor Pressure: 3.93E-07mmHg at 25°C
• Melting Point: 118-121oC(lit.)
• Boiling Point: 400.5°Cat760mmHg
• Flash Point: 196°C
• PSA: 82.61000
• Density: 1.334g/cm³
• LogP: 1.79560
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 184.01941529
• Heavy Atom Count: 12
• Complexity: 191

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Oxo-4-(thien-2-yl)butanoicAcid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 3-(2-Thenoyl)propionic acid

There total 17 articles about 3-(2-Thenoyl)propionic 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: 89.0%

thiophene (188290-36-0,8014-23-1,25233-34-5) + succinic acid anhydride (108-30-5) → 4-oxo-4-thiophen-2-yl-butyric acid (4653-08-1)

Guidance literature:

thiophene; succinic acid anhydride; With aluminum (III) chloride; In 1,1-dichloroethane; at 20 ℃; for 1h; Heating / reflux;

With hydrogenchloride; In 1,1-dichloroethane; water; at 20 ℃; for 0.166667h;

Reference yield: 82.0%

ethyl 4-oxo-4-(thiophen-2-yl)butanoate (59086-25-8) → 4-oxo-4-thiophen-2-yl-butyric acid (4653-08-1)

Guidance literature:

With water; sodium hydroxide; In ethanol; for 2h; Reflux;

Reference yield: 66.0%

thiophene (188290-36-0,8014-23-1,25233-34-5) + succinoyl dichloride (543-20-4) → 4-oxo-4-thiophen-2-yl-butyric acid (4653-08-1)

Guidance literature:

With tin(IV) chloride; In chlorobenzene; at 2 - 15 ℃; for 3.5h;

DOI:10.1007/s10593-011-0653-z

upstream raw materials:

thiophene

succinic acid anhydride

ethyl 3-(chloroformyl)propionate

succinoyl dichloride

Downstream raw materials:

ethyl 4-oxo-4-(thiophen-2-yl)butanoate

N,N-diisopropyl-4-(2-thienyl)-4-oxobutanamide

4-methoxyphenyl-4-(2'-thienyl)-4-oxobutanamide

2'',4''-dimethoxyphenyl-4-(2'-thienyl)-4-oxobutanamide

Refernces

• 1、 -. "NEAR-INFRARED ABSORBING DYE, OPTICAL FILTER, AND IMAGING DEVICE". Paragraph 0192; 0194. . Retrieved 2021/03/13.
• 2、 Khisal, Subuhi,Mishra, Ravinesh,Partap, Sangh,Siddiqui, Aness Ahmad,Yar, Mohammad Shahar. "Synthesis, anti-convulsant activity and molecular docking study of novel thiazole pyridazinone hybrid analogues". . . Retrieved 2020/04/07.