2-(4-(Tert-butoxycarbonylamino)-2-nitrophenyl)acetic acid

Base Information

• Chemical Name: 2-(4-(Tert-butoxycarbonylamino)-2-nitrophenyl)acetic acid
• CAS No.: 512180-63-1
• Molecular Formula: C13H16N2O6
• Molecular Weight: 296.28
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID40446589
• Wikidata: Q82265296
• Mol file: 512180-63-1.mol

Synonyms:512180-63-1;2-(4-(TERT-BUTOXYCARBONYLAMINO)-2-NITROPHENYL)ACETIC ACID;2-(4-((tert-butoxycarbonyl)amino)-2-nitrophenyl)acetic acid;{4-[(tert-butoxycarbonyl)amino]-2-nitrophenyl}acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid;SCHEMBL5161545;DTXSID40446589;NIDVJUQDFSSGCK-UHFFFAOYSA-N;MFCD08236844;AKOS016004577;BENZENEACETIC ACID, 4-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-2-NITRO-;AB44160;BS-16932;CS-0154422;FT-0644773;2-(4-(Boc-amino)-2-nitrophenyl)acetic acid;D82049;A828487;F2147-1140;2-[4-(tert-butoxycarbonylamino)-2-nitro-phenyl]acetic acid

Chemical Property of 2-(4-(Tert-butoxycarbonylamino)-2-nitrophenyl)acetic acid

Chemical Property:

• Vapor Pressure: 3.11E-07mmHg at 25°C
• Refractive Index: 1.593
• Boiling Point: 403.5 °C at 760 mmHg
• Flash Point: 197.8 °C
• PSA: 121.45000
• Density: 1.36 g/cm³
• LogP: 3.16510
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 296.10083623
• Heavy Atom Count: 21
• Complexity: 412

Purity/Quality:

98%min ^*data from raw suppliers

2-(4-(tert-butoxycarbonylamino)-2-nitrophenyl)acetic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC1=CC(=C(C=C1)CC(=O)O)[N+](=O)[O-]
• Uses: 2-(4-(tert-Butoxycarbonylamino)-2-nitrophenyl)acetic acid is used as a reactant in the preparation and design of influenza endonuclease inhibitors based on pharmacophore.

Technology Process of 2-(4-(Tert-butoxycarbonylamino)-2-nitrophenyl)acetic acid

There total 4 articles about 2-(4-(Tert-butoxycarbonylamino)-2-nitrophenyl)acetic 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:

1,3-dimethyl 2-[4-[(tert-butoxycarbonyl)amino]-2-nitrophenyl]propanedioate (512180-64-2) → {4-[(tert-butoxycarbonyl)amino]-2-nitrophenyl}acetic acid (512180-63-1)

Guidance literature:

With sodium hydroxide; In methanol; at 80 ℃;

DOI:10.2533/000942903777679271

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → {4-[(tert-butoxycarbonyl)amino]-2-nitrophenyl}acetic acid (512180-63-1)

Guidance literature:

Multi-step reaction with 3 steps

1: tetrahydrofuran / 80 °C

2: NaH / dimethylsulfoxide

3: NaOH / methanol / 80 °C

With sodium hydroxide; sodium hydride; In tetrahydrofuran; methanol; dimethyl sulfoxide;

DOI:10.2533/000942903777679271

Reference yield:

4-Fluoro-3-nitroaniline (364-76-1) → {4-[(tert-butoxycarbonyl)amino]-2-nitrophenyl}acetic acid (512180-63-1)

Guidance literature:

Multi-step reaction with 3 steps

1: tetrahydrofuran / 80 °C

2: NaH / dimethylsulfoxide

3: NaOH / methanol / 80 °C

With sodium hydroxide; sodium hydride; In tetrahydrofuran; methanol; dimethyl sulfoxide;

DOI:10.2533/000942903777679271

upstream raw materials:

1,3-dimethyl 2-[4-[(tert-butoxycarbonyl)amino]-2-nitrophenyl]propanedioate

di-tert-butyl dicarbonate

4-Fluoro-3-nitroaniline

N-(tert-butoxycarbonyl)-4-fluoro-3-nitroaniline

Downstream raw materials:

benzoic acid [6-tert-butoxycarbonylamino-1-(2,2-dimethyl-propionyloxy)-2-oxo-1,2-dihydro-indol-3-ylidene]-phenyl-methyl ester

Refernces