3-(4-fluorophenylaMino)-3-oxopropanoic acid

Base Information

• Chemical Name: 3-(4-fluorophenylaMino)-3-oxopropanoic acid
• CAS No.: 95262-10-5
• Molecular Formula: C9H8FNO3
• Molecular Weight: 197.166
• DSSTox Substance ID: DTXSID401252472
• Mol file: 95262-10-5.mol

Synonyms:N-(4-fluorophenyl)malonamic acid;N-(4-fluorophenyl)malonic acid;3-(4-fluorophenylamino)-3-oxo-propanoic acid;3-(4-fluoroanilino)-3-oxopropanoic acid;3-(4-fluorophenylamino)-3-oxopropanoic acid;3-(4-fluorophenylamino)-3-oxopropionic acid;

Chemical Property of 3-(4-fluorophenylaMino)-3-oxopropanoic acid

Chemical Property:

• PSA: 66.40000
• LogP: 1.31190
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 197.04882128
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

3-((4-Fluorophenyl)amino)-3-oxopropanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1NC(=O)CC(=O)O)F

Technology Process of 3-(4-fluorophenylaMino)-3-oxopropanoic acid

There total 5 articles about 3-(4-fluorophenylaMino)-3-oxopropanoic 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: 96.3%

3-((4-fluorophenyl)amino)-3-oxo-propionic acid ethyl ester (104330-60-1) → 3-((4-fluorophenyl)amino)-3-oxopropanoic acid (95262-10-5)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; at 0 - 10 ℃; for 1h; Reagent/catalyst; Solvent; Temperature;

Reference yield: 94.0%

methyl 3-(4-fluorophenylamino)-3-oxopropanoate (130112-64-0) → 3-((4-fluorophenyl)amino)-3-oxopropanoic acid (95262-10-5)

Guidance literature:

methyl 3-(4-fluorophenylamino)-3-oxopropanoate; With lithium hydroxide; In ethanol; for 3.5h;

With hydrogenchloride; In ethanol; water;

Reference yield: 76.0%

cycl-isopropylidene malonate (2033-24-1) + 4-fluoroaniline (371-40-4) → 3-((4-fluorophenyl)amino)-3-oxopropanoic acid (95262-10-5)

Guidance literature:

In neat (no solvent); at 60 ℃; for 4h;

DOI:10.1016/j.tetlet.2020.151778

upstream raw materials:

3-((4-fluorophenyl)amino)-3-oxo-propionic acid ethyl ester

methyl 3-(4-fluorophenylamino)-3-oxopropanoate

malonic acid

4-fluoroaniline

Downstream raw materials:

C₂₈H₂₈F₂N₆O₅

C₂₇H₂₈F₂N₆O₄

C₂₆H₂₆F₂N₆O₄

C₂₉H₃₁F₂N₇O₄