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

Base Information

• Chemical Name: 4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid
• CAS No.: 42075-29-6
• Molecular Formula: C11H13NO3
• Molecular Weight: 207.229
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID80450084
• Mol file: 42075-29-6.mol

Synonyms:4-(4-AMINOPHENYL)-3-METHYL-4-OXOBUTANOIC ACID;42075-29-6;4-(4-Aminophenyl)-3-methyl-4-oxobutanoicacid;4-(4-aminophenyl)-3-methyl-4-oxo-butanoic Acid;SCHEMBL8381804;DTXSID80450084;MFCD09743855;AKOS015891294;DS-4171;SB77425;CS-0154072;A825750

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

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.581
• Boiling Point: 461.671 °C at 760 mmHg
• PKA: 4.71±0.19(Predicted)
• Flash Point: 233.011 °C
• PSA: 80.39000
• Density: 1.235 g/cm³
• LogP: 2.14350
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: Methanol
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 207.08954328
• Heavy Atom Count: 15
• Complexity: 244

Purity/Quality:

99% ^*data from raw suppliers

3-(p-Aminobenzoyl)butyricAcid ^*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)N
• Uses: 3-(p-Aminobenzoyl)butyric Acid is an intermediate in the synthesis of novel cardiotonic agents with vasodilator properties.

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

There total 6 articles about 4-(4-Aminophenyl)-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: 92.0%

→ 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid (42075-29-6)

Guidance literature:

Reference yield:

C11H11NO5 (1284376-94-8) → 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid (42075-29-6)

Guidance literature:

With hydrogen; In ethanol; at 58 ℃; for 22h; under 1520.1 Torr; Temperature; Large scale;

Reference yield:

2,2-dimethyl-5-(4-nitrobenzoyl)-1,3-dioxane-4,6-dione (112378-39-9) → 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid (42075-29-6)

Guidance literature:

Multi-step reaction with 5 steps

1: sodium ethanolate / N,N-dimethyl-formamide / 15.5 h / -5 - 0 °C / Large scale

2: ethanol / 16 h / 52 °C / Large scale

3: sodium ethanolate / N,N-dimethyl-formamide / 14 h / 16 °C / Large scale

4: sodium hydroxide / ethanol / 28 h / 67 °C / Large scale

5: hydrogen / ethanol / 22 h / 58 °C / 1520.1 Torr / Large scale

With hydrogen; sodium ethanolate; sodium hydroxide; In ethanol; N,N-dimethyl-formamide;

upstream raw materials:

4-nitro-benzoic acid

2,2-dimethyl-5-(4-nitrobenzoyl)-1,3-dioxane-4,6-dione

ethyl 2-methyl-3-(4-nitrophenyl)-3-oxopropanoate

C₁₁H₁₁NO₅

Downstream raw materials:

amipizone

3-benzoyl>butyric acid

Refernces

• 1、 -. "Arylalkane, arylalkene and aryl azaalkane, medicaments containing said compounds and method for the production thereof". Page/Page column 71-72. . Retrieved 2010/11/27.