4-(4-Acetamidophenyl)-3-methyl-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(4-Acetamidophenyl)-3-methyl-4-oxobutanoic acid
• CAS No.: 36725-26-5
• Molecular Formula: C13H15NO4
• Molecular Weight: 249.266
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID50565053
• Mol file: 36725-26-5.mol

Synonyms:36725-26-5;4-(4-Acetamidophenyl)-3-methyl-4-oxobutanoic acid;3-(4-ACETAMIDOBENZOYL)BUTYRIC ACID;3-(4-acetamidobenzoyl)-butyric acid;4-(4-Acetamidophenyl)-3-methyl-4-oxobutanoicacid;SCHEMBL10423673;DTXSID50565053;OLJROCDVDZVLNU-UHFFFAOYSA-N

Chemical Property of 4-(4-Acetamidophenyl)-3-methyl-4-oxobutanoic acid

Chemical Property:

• Boiling Point: 539.322 °C at 760 mmHg
• Flash Point: 279.972 °C
• PSA: 86.96000
• Density: 1.255 g/cm³
• LogP: 2.58800
• Storage Temp.: 2-8°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 249.10010796
• Heavy Atom Count: 18
• Complexity: 332

Purity/Quality:

99.0% ^*data from raw suppliers

4-(4-Acetamidophenyl)-3-methyl-4-oxobutanoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)O)C(=O)C1=CC=C(C=C1)NC(=O)C

Technology Process of 4-(4-Acetamidophenyl)-3-methyl-4-oxobutanoic acid

There total 5 articles about 4-(4-Acetamidophenyl)-3-methyl-4-oxobutanoic 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:

3-(4-Acetylamino-benzoyl)-but-3-enoic acid methyl ester (120757-16-6) → 4-(4-acetamidophenyl)-3-methyl-4-oxobutanoic acid (36725-26-5) + methyl 3-(4-acetaminobenzoyl)butyrate (120757-17-7)

Guidance literature:

With hydrogen; nickel; In methanol; for 0.333333h; under 1034.3 Torr;

DOI:10.1002/jhet.5570250615

Reference yield:

4-(4-acetamidophenyl)-4-oxobutanoic acid (5473-15-4) → 4-(4-acetamidophenyl)-3-methyl-4-oxobutanoic acid (36725-26-5)

Guidance literature:

Multi-step reaction with 4 steps

1: 62 percent / H₂O / 1) room temperature, overnight, 2) steam bath, 2 h

2: conc. H₂SO₄ / 1 h / Heating

3: pyridine

4: H₂ / Raney Nickel / methanol / 0.33 h / 1034.3 Torr

With pyridine; sulfuric acid; hydrogen; nickel; In methanol; water;

DOI:10.1002/jhet.5570250615

Reference yield:

4-(4-Amino-phenyl)-4-oxo-3-piperidin-1-ylmethyl-butyric acid methyl ester (120757-15-5) → 4-(4-acetamidophenyl)-3-methyl-4-oxobutanoic acid (36725-26-5)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine

2: H₂ / Raney Nickel / methanol / 0.33 h / 1034.3 Torr

With pyridine; hydrogen; nickel; In methanol;

DOI:10.1002/jhet.5570250615

upstream raw materials:

3-(4-Acetylamino-benzoyl)-but-3-enoic acid methyl ester

4-(4-acetamidophenyl)-4-oxobutanoic acid

4-(4-Amino-phenyl)-4-oxo-3-piperidin-1-ylmethyl-butyric acid methyl ester

3-(4-acetamidobenzoyl)-4-(N-piperidinyl)butanoic acid

Downstream raw materials:

6-(3,4-diaminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one