4-(2-Aminophenyl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(2-Aminophenyl)-4-oxobutanoic acid
• CAS No.: 35402-55-2
• Molecular Formula: C10H11NO3
• Molecular Weight: 193.1992
• UNII: YU3DZ8UH2S
• DSSTox Substance ID: DTXSID401299789
• Nikkaji Number: J2.313.459D
• Wikidata: Q27097292
• Metabolomics Workbench ID: 151209
• ChEMBL ID: CHEMBL1233898
• Mol file: 35402-55-2.mol

Synonyms:4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID;35402-55-2;YU3DZ8UH2S;UNII-YU3DZ8UH2S;2-Amino-gamma-oxobenzenebutanoic acid;CHEMBL-1233898;4-(2-Aminophenyl)-4-oxidanylidene-butanoic acid;Benzenebutanoic acid, 2-amino-gamma-oxo-;KY1;SCHEMBL7336041;CHEMBL1233898;3-(2-Aminobenzoyl)propionic acid;BIASMBPERGWEBX-UHFFFAOYSA-N;DTXSID401299789;4-(2-Aminophenyl)-4-oxobutyric acid;DB08060;PD004826;FT-0755312;2-AMINO-.GAMMA.-OXOBENZENEBUTANOIC ACID;EN300-8612835;BENZENEBUTANOIC ACID, 2-AMINO-.GAMMA.-OXO-;Q27097292

Chemical Property of 4-(2-Aminophenyl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 5.38E-08mmHg at 25°C
• Melting Point: 171 °C(Solv: methanol (67-56-1); water (7732-18-5))
• Boiling Point: 425.4°C at 760 mmHg
• PKA: 4.48±0.17(Predicted)
• Flash Point: 211.1°C
• PSA: 80.39000
• Density: 1.28g/cm³
• LogP: 1.89750
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 193.07389321
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

98%min ^*data from raw suppliers

2-AMINO-GAMMA-OXOBENZENEBUTANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)CCC(=O)O)N

Technology Process of 4-(2-Aminophenyl)-4-oxobutanoic acid

There total 4 articles about 4-(2-Aminophenyl)-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: 41.0%

(E)-4-(2'-nitrophenyl)-4-oxobut-2-enoic acid (80937-24-2) → 4-(2-aminophenyl)-4-oxobutanoic acid (35402-55-2)

Guidance literature:

With hydrogen; platinum(IV) oxide; In acetic acid; ethyl acetate; at 20 ℃; for 22h;

DOI:10.1016/j.tet.2007.03.133

Reference yield:

2-acetylnitrobenzene (577-59-3) → 4-(2-aminophenyl)-4-oxobutanoic acid (35402-55-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 45 percent / 5 h / 110 °C

2: 41 percent / H₂ / PtO₂ / acetic acid; ethyl acetate / 22 h / 20 °C

With hydrogen; platinum(IV) oxide; In acetic acid; ethyl acetate;

DOI:10.1016/j.tet.2007.03.133

Reference yield:

Indole-3-propionic acid (830-96-6) → 4-(2-aminophenyl)-4-oxobutanoic acid (35402-55-2)

Guidance literature:

Multi-step reaction with 2 steps

1: NaIO₄ / aq. ethanol

2: aq. HCl

With hydrogenchloride; sodium periodate; In ethanol;

upstream raw materials:

4-(2-formylaminophenyl)-4-oxobutanoic acid

(E)-4-(2'-nitrophenyl)-4-oxobut-2-enoic acid

2-acetylnitrobenzene

Indole-3-propionic acid

Refernces

Study of Anopheles gambiae 3-hydroxykynurenine transaminase activity and inhibition by LC-MS/MS method

10.1016/j.jpba.2019.05.025

The study focuses on the activity and inhibition of Anopheles gambiae 3-hydroxykynurenine transaminase (Ag-HKT), an enzyme that metabolizes 3-hydroxykynurenine into xanthurenic acid, which is crucial for mosquito vector physiology and a potential target for transmission-blocking drugs and insecticides. The researchers developed and validated a new LC-MS/MS method to evaluate Ag-HKT activity and the potency of inhibitors. Chemicals used in the study included L-kynurenine (L-KYN), kynurenic acid (KA), xanthurenic acid (XA), 3-hydroxy-DL-kynurenine (D,L-3-HK), and pyridoxal 5′-phosphate (PLP) as key components of the enzymatic assay. Additionally, 4-(2-aminophenyl)-4-oxobutanoic acid (INI) and its derivative 4-(2-Amino-3-hydroxyphenyl)-4-oxobutanoic acid (3-OH-INI) were synthesized and tested as potential inhibitors of Ag-HKT. The purpose of these chemicals was to establish a method for quantifying the enzyme's activity and to identify and characterize compounds that could inhibit Ag-HKT, providing a basis for the development of new insecticides and malaria transmission-blocking drugs.

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