Methyl 2-((tert-butoxycarbonyl)amino)-5-nitrobenzoate

Base Information

• Chemical Name: Methyl 2-((tert-butoxycarbonyl)amino)-5-nitrobenzoate
• CAS No.: 147290-58-2
• Molecular Formula: C13H16N2O6
• Molecular Weight: 296.28
• DSSTox Substance ID: DTXSID80695978
• Wikidata: Q82625374
• Mol file: 147290-58-2.mol

Synonyms:147290-58-2;Methyl 2-((tert-butoxycarbonyl)amino)-5-nitrobenzoate;2-TERT-BUTOXYCARBONYLAMINO-5-NITRO-BENZOIC ACID METHYL ESTER;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoate;Methyl 2-[(tert-butoxycarbonyl)amino]-5-nitrobenzoate;SCHEMBL6162009;DTXSID80695978;HNQHCRSHSQNNFP-UHFFFAOYSA-N;SB33728;EN300-12449516;Methyl2-((tert-butoxycarbonyl)amino)-5-nitrobenzoate;methyl 2-{[(tert-butoxy)carbonyl]amino}-5-nitrobenzoate

Chemical Property of Methyl 2-((tert-butoxycarbonyl)amino)-5-nitrobenzoate

Chemical Property:

• PSA: 113.94000
• LogP: 3.26520
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 296.10083623
• Heavy Atom Count: 21
• Complexity: 412

Purity/Quality:

97% ^*data from raw suppliers

2-tert-Butoxycarbonylamino-5-nitro-benzoicacidmethylester 96% ^*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=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC

Technology Process of Methyl 2-((tert-butoxycarbonyl)amino)-5-nitrobenzoate

There total 3 articles about Methyl 2-((tert-butoxycarbonyl)amino)-5-nitrobenzoate 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: 90.0%

di-tert-butyl dicarbonate (24424-99-5) + 5-nitroanthranilic acid methyl ester (3816-62-4) → methyl 2-[(tert-butoxycarbonyl)amino]-5-nitrobenzoate (147290-58-2)

Guidance literature:

With dmap; triethylamine; In tetrahydrofuran; at 20 ℃; for 4h; Inert atmosphere;

DOI:10.1016/j.tetlet.2015.05.018

Reference yield: 88.0%

di-tert-butyl dicarbonate (24424-99-5) → methyl 2-[(tert-butoxycarbonyl)amino]-5-nitrobenzoate (147290-58-2)

Guidance literature:

With dmap; In dichloromethane; ethyl acetate;

Reference yield:

2-amino-5-nitro-benzoic acid (616-79-5) → methyl 2-[(tert-butoxycarbonyl)amino]-5-nitrobenzoate (147290-58-2)

Guidance literature:

Multi-step reaction with 2 steps

1: N,N-dimethyl-formamide / 0.25 h / 100 °C / Inert atmosphere; Microwave irradiation

2: dmap; triethylamine / tetrahydrofuran / 4 h / 20 °C / Inert atmosphere

With dmap; triethylamine; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.1016/j.tetlet.2015.05.018

upstream raw materials:

di-tert-butyl dicarbonate

5-nitroanthranilic acid methyl ester

2-amino-5-nitro-benzoic acid

Downstream raw materials:

N-t-butoxycarbonyl-5-(benzyloxycarbonylamino)anthranilic acid methyl ester

N-t-butoxycarbonyl-5-(benzyloxycarbonylamino)anthranilic acid

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