3-(1-Benzothiophen-3-YL)propanoic acid

Base Information

• Chemical Name: 3-(1-Benzothiophen-3-YL)propanoic acid
• CAS No.: 26461-80-3
• Molecular Formula: C11H10 O2 S
• Molecular Weight: 206.265
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50488233
• Nikkaji Number: J1.038.420F
• Wikidata: Q82330768
• Mol file: 26461-80-3.mol

Synonyms:26461-80-3;3-(1-BENZOTHIOPHEN-3-YL)PROPANOIC ACID;3-(Benzo[b]thiophen-3-yl)propanoicacid;3-(Benzo[b]thiophen-3-yl)propanoic acid;Benzo[b]thiophene-3-propanoic acid;SCHEMBL1393298;DTXSID50488233;GTCFFWIYYOTHRS-UHFFFAOYSA-N;AKOS011993714;3-Benzo[b]thiophen-3-yl-propionic acid;CS-0229919;EN300-101558;A818458;J-510798;Z995104750

Chemical Property of 3-(1-Benzothiophen-3-YL)propanoic acid

Chemical Property:

• Melting Point: 145 °C
• Boiling Point: 227 °C(Press: 19 Torr)
• PKA: 4.62±0.10(Predicted)
• PSA: 65.54000
• Density: 1.313±0.06 g/cm3(Predicted)
• LogP: 2.91850
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.04015073
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

99%, ^*data from raw suppliers

3-(1-benzothiophen-3-yl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)CCC(=O)O

Technology Process of 3-(1-Benzothiophen-3-YL)propanoic acid

There total 14 articles about 3-(1-Benzothiophen-3-YL)propanoic 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%

benzothiophene-3-acrylic acid (5381-29-3) → 3-benzo[b]thiophen-3-yl-propionic acid (26461-80-3)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In methanol; ethyl acetate; under 2585.81 Torr;

Reference yield: 79.0%

benzothiophene-3-carboxaldehyde (5381-20-4) + triethylammonium formate (585-29-5) → 3-benzo[b]thiophen-3-yl-propionic acid (26461-80-3)

Guidance literature:

With cycl-isopropylidene malonate; at 100 ℃; for 2h;

Reference yield: 72.0%

methyl 3-(benzothiophen-3-yl)propanoate (913549-17-4) → 3-benzo[b]thiophen-3-yl-propionic acid (26461-80-3)

Guidance literature:

With sodium hydroxide; In water; isopropyl alcohol; for 1h; Reflux;

DOI:10.1134/S1070428020110068

upstream raw materials:

1-benzo[b]thiophen-3-yl-propan-1-one

3-benzo[b]thiophen-3-yl-propionitrile

benzo[b]thiophen-3-ylmethyl-malonic acid

benzothiophene-3-acrylic acid

Downstream raw materials:

3-(3-benzo[b]thiophen-3-yl-propionyl)-4(R)-benzyl-oxazolidin-2-one

N-(2-aminophenyl)-3-(benzo[b]thiophen-3-yl)propanamide

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