4-Oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid

Base Information

• Chemical Name: 4-Oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid
• CAS No.: 478063-68-2
• Molecular Formula: C₁₂H₇F₃N₂O₃
• Molecular Weight: 284.194
• DSSTox Substance ID: DTXSID401143920
• ChEMBL ID: CHEMBL1575818
• Mol file: 478063-68-2.mol

Synonyms:478063-68-2;4-Oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid;4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxylic acid;4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic Acid;MLS001166197;SCHEMBL518604;CHEMBL1575818;DTXSID401143920;HMS2884A07;MFCD01871608;AKOS002666745;6P-676S;SMR000550021;4-Oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylicacid;1,4-Dihydro-4-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridazinecarboxylic acid

Chemical Property of 4-Oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid

Chemical Property:

• Boiling Point: 414.2±55.0 °C(Predicted)
• PKA: -4.17±0.20(Predicted)
• Density: 1.49±0.1 g/cm3(Predicted)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 284.04087658
• Heavy Atom Count: 20
• Complexity: 485

Purity/Quality:

98% ^*data from raw suppliers

4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylicacid >90% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N2C=CC(=O)C(=N2)C(=O)O)C(F)(F)F

Technology Process of 4-Oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid

There total 3 articles about 4-Oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic 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: 97.0%

methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylate (478063-65-9) → 4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid (478063-68-2)

Guidance literature:

methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylate; With water; sodium hydroxide; In methanol; at 0 - 35 ℃;

With hydrogenchloride; In methanol; water; at 0 ℃;

Reference yield:

3-trifluoromethylaniline (98-16-8) → 4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid (478063-68-2)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium nitrite; sodium acetate; hydrogenchloride / water; ethanol / 0.17 h / 0 °C

2.1: 2 h / Reflux

3.1: sodium hydroxide / methanol; water / 0.5 h / 0 - 20 °C

3.2: 0 °C

With hydrogenchloride; sodium acetate; sodium hydroxide; sodium nitrite; In methanol; ethanol; water;

DOI:10.1021/jm5013648

Reference yield:

methyl 3-oxo-2-{[3-(trifluoromethyl)phenyl]hydrazono}butanoate (339018-16-5) → 4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid (478063-68-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 2 h / Reflux

2.1: sodium hydroxide / methanol; water / 0.5 h / 0 - 20 °C

2.2: 0 °C

With sodium hydroxide; In methanol; water;

DOI:10.1021/jm5013648

upstream raw materials:

methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylate

3-trifluoromethylaniline

methyl 3-oxo-2-{[3-(trifluoromethyl)phenyl]hydrazono}butanoate

Downstream raw materials:

3-bromo-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one

3-(2-phenyl-3-furyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one

N-methoxy-N-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxamide

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