3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic Acid

Base Information

• Chemical Name: 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic Acid
• CAS No.: 500025-07-0
• Molecular Formula: C11H9FN2O3
• Molecular Weight: 236.202
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80427857
• Wikidata: Q82240575
• ChEMBL ID: CHEMBL2442675
• Mol file: 500025-07-0.mol

Synonyms:3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic Acid;500025-07-0;3-(3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl)propanoic acid;3-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]-propanoic acid;SCHEMBL6332416;CHEMBL2442675;DTXSID80427857;BBL007754;MFCD05130922;STK524004;AKOS000112028;AS-70332;CS-0037201;EN300-14359;Z57674522;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid, AldrichCPR

Chemical Property of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic Acid

Chemical Property:

• Melting Point: 146-147 °C(Solv: chloroform (67-66-3))
• Boiling Point: 426.8±55.0 °C(Predicted)
• PKA: 4.06±0.10(Predicted)
• PSA: 76.22000
• Density: 1.372±0.06 g/cm3(Predicted)
• LogP: 1.89290
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 236.05972032
• Heavy Atom Count: 17
• Complexity: 269

Purity/Quality:

98% ^*data from raw suppliers

3-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NOC(=N2)CCC(=O)O)F

Technology Process of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic Acid

There total 3 articles about 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-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:

succinic acid anhydride (108-30-5) + 4-fluorobenzonitrile (1194-02-1,143234-87-1) → 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-propionic acid (500025-07-0)

Guidance literature:

4-fluorobenzonitrile; With hydroxylamine hydrochloride; sodium carbonate; In methanol; water; at 65 ℃;

succinic acid anhydride; In N,N-dimethyl-formamide; at 148 ℃; for 0.5h;

DOI:10.1016/j.bmc.2013.09.040

Reference yield:

succinic acid anhydride (108-30-5) + 4-fluoro-benzamidoxime (22179-78-8) → 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-propionic acid (500025-07-0)

Guidance literature:

at 120 ℃; for 0.5h;

DOI:10.1021/jm800463f

Reference yield:

4-fluorobenzonitrile (1194-02-1,143234-87-1) → 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-propionic acid (500025-07-0)

Guidance literature:

Multi-step reaction with 2 steps

1: hydroxylamine hydrochloride; sodium hydrogencarbonate / ethanol; water / 20 °C

2: neat (no solvent) / 1 h / 140 °C

With hydroxylamine hydrochloride; sodium hydrogencarbonate; In ethanol; water;

DOI:10.1039/d0md00305k

upstream raw materials:

succinic acid anhydride

4-fluoro-benzamidoxime

4-fluorobenzonitrile

Downstream raw materials:

N-(9-ethyl-9H-carbazol-3-yl)-3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)propanamide

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