3-(4-Nitrophenyl)-2-oxopropanoic acid

Base Information

• Chemical Name: 3-(4-Nitrophenyl)-2-oxopropanoic acid
• CAS No.: 38335-24-9
• Molecular Formula: C9H7NO5
• Molecular Weight: 209.158
• Hs Code.: 2918300090
• NSC Number: 28690
• DSSTox Substance ID: DTXSID70282912
• Nikkaji Number: J3.559.176A
• Wikidata: Q82017307
• Mol file: 38335-24-9.mol

Synonyms:p-Nitrophenylpyruvic acid;3-(4-Nitrophenyl)-2-oxopropanoic acid;38335-24-9;3-(4-Nitrophenyl)-2-oxo-propionic acid;3-(4-NITROPHENYL)-2-OXO-PROPANOIC ACID;(p-Nitrophenyl)pyruvic acid;Benzenepropanoic acid, 4-nitro-.alpha.-oxo-;SCHEMBL5160372;DTXSID70282912;NSC28690;ARJ102891;MFCD00031314;NSC 28690;NSC-28690;AKOS000138684;alpha-Oxo-4-nitrobenzenepropanoic acid;DS-3307;2-Oxo-3-[4-nitrophenyl]propanoic acid;4-Nitro-alpha-oxo-benzenepropanoic acid;3-(4-Nitrophenyl)-2-oxopropanoic acid #;CS-0045326;FT-0639458;J3.559.176A;C74958;A918741

Chemical Property of 3-(4-Nitrophenyl)-2-oxopropanoic acid

Chemical Property:

• Vapor Pressure: 1.85E-07mmHg at 25°C
• Melting Point: 195-200℃ (decomposition)
• Boiling Point: 410°C at 760 mmHg
• PKA: 2.27±0.54(Predicted)
• Flash Point: 182.9°C
• PSA: 100.19000
• Density: 1.469g/cm³
• LogP: 1.31420
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 209.03242232
• Heavy Atom Count: 15
• Complexity: 275

Purity/Quality:

98%min ^*data from raw suppliers

p-NitrophenylpyruvicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)[N+](=O)[O-]

Technology Process of 3-(4-Nitrophenyl)-2-oxopropanoic acid

There total 15 articles about 3-(4-Nitrophenyl)-2-oxopropanoic 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: 89.0%

(2E)-2-(acetylamino)-3-(4-nitrophenyl)prop-2-enoic acid (1081844-77-0) → 3-(4-nitrophenyl)-2-oxopropanoic acid (38335-24-9)

Guidance literature:

With hydrogenchloride; for 7h; Heating;

DOI:10.1021/jm00121a042

Reference yield:

3-(4-aminophenyl)-2-oxopropanoic acid (16921-36-1) → 3-(4-nitrophenyl)-2-oxopropanoic acid (38335-24-9)

Guidance literature:

With oxygen; phenazine methosulfate; iron(II) sulfate; NADH; In aq. buffer; at 20 ℃; for 1h; pH=5.5; Enzymatic reaction;

DOI:10.1038/nchembio.2374

Reference yield:

2-acetamido-3-(4-nitrophenyl)acrylic acid (70973-01-2) → 3-(4-nitrophenyl)-2-oxopropanoic acid (38335-24-9)

Guidance literature:

In hydrogenchloride;

upstream raw materials:

ethyl (4-nitrophenyl)pyruvate

3-cyano-3-(4-nitro-phenyl)-2-oxo-propionic acid ethyl ester

1-methyl-4-nitrobenzene

oxalic acid diethyl ester

Downstream raw materials:

4-nitrobenzaldehdye

4-nitro-benzoic acid

4-nitro-3-phenyl-L-alanine

4-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2-carboxylic acid

Refernces

• 1、 Zhang, Shiqi,Li, Guangxun,Liu, Hongxin,Wang, Yingwei,Cao, Yuan,Zhao, Gang,Tang, Zhuo. "Bio-inspired enantioselective full transamination using readily available cyclodextrin". . p. 4203 - 4208. Retrieved 2017/02/05.
• 2、 Parmeggiani, Fabio,Lovelock, Sarah L.,Weise, Nicholas J.,Ahmed, Syed T.,Turner, Nicholas J.. "Synthesis of D- and L-Phenylalanine Derivatives by Phenylalanine Ammonia Lyases: A Multienzymatic Cascade Process". . p. 4608 - 4611. Retrieved 2015/04/14.