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

Base Information

• Chemical Name: 4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid hydrochloride
• CAS No.: 120757-13-3
• Molecular Formula: C11H13NO3.ClH
• Molecular Weight: 243.69
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID30558105
• Mol file: 120757-13-3.mol

Synonyms:120757-13-3;4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid hydrochloride;4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid;hydrochloride;4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid HCl;SCHEMBL20138841;4-(4-Aminophenyl)-3-methyl-4-oxobutanoicacidhydrochloride;DTXSID30558105;VEA75713;MFCD23135502;AKOS016005381;s11417;AS-10225;A892073;4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid--hydrogen chloride (1/1)

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

Chemical Property:

• Melting Point: 187-188 °C
• PSA: 80.39000
• LogP: 2.94550
• Storage Temp.: Sealed in dry,Room Temperature
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 243.0662210
• Heavy Atom Count: 16
• Complexity: 244

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(4-Aminophenyl)-3-methyl-4-oxobutanoicAcidHydrochloride ^*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.Cl

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

There total 9 articles about 4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid hydrochloride 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: 99.0%

dimethyl [1-(4-acetamidophenyl)-1-oxopropan-2-yl]malonate → 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid hydrochloride (120757-13-3)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃;

Reference yield: 68.8%

3-(4-acetamidobenzoyl)butyronitrile (42075-21-8) → 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid hydrochloride (120757-13-3)

Guidance literature:

With hydrogenchloride; for 2h; Heating;

DOI:10.1248/cpb.44.2061

Reference yield:

(4-acetylamino-phenyl)-morpholin-4-yl-acetonitrile (71818-74-1) → 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid hydrochloride (120757-13-3)

Guidance literature:

Multi-step reaction with 3 steps

1: benzyltriethylammonium chloride, KOH / dimethylformamide / 6 h / Ambient temperature

2: 89.9 percent / aq. AcOH / 2 h / 100 °C

3: 68.8 percent / 2N aq. HCl / 2 h / Heating

With hydrogenchloride; potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; acetic acid; In N,N-dimethyl-formamide;

DOI:10.1248/cpb.44.2061

upstream raw materials:

2-ethoxycarbonyl-3-(4-acetamidobenzoyl)butyric acid ethyl ester

3-(4-acetamidobenzoyl)butyronitrile

(4-acetylamino-phenyl)-morpholin-4-yl-acetonitrile

para-acetamidobenzaldehyde

Refernces

• 1、 Wang, Teng,Dong, Ying,Wang, Li-Chen,Chen, Zhen. "Synthesis and bioactivity of 6-phenyl-4,5-dihydro-3(2H)-pyridazinone derivatives". . p. 641 - 646. Retrieved 2008/03/11.
• 2、 Burpitt,Crawford,Davies,Mistry,Mitchell,Pancholi,Coates. "6-(substituted phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-ones of medicinal interest. The synthesis of SK&F 94836 and SK&F 95654". . p. 1689 - 1695. Retrieved 2007/10/02.