3-(((2-(Methylamino)-2-oxoethyl)amino)carbonyl)-5-nitrobenzoic acid

Base Information

• Chemical Name: 3-(((2-(Methylamino)-2-oxoethyl)amino)carbonyl)-5-nitrobenzoic acid
• CAS No.: 49755-98-8
• Molecular Formula: C11H11N3O6
• Molecular Weight: 281.225
• European Community (EC) Number: 256-473-0
• DSSTox Substance ID: DTXSID10198028
• Wikidata: Q83070784
• Mol file: 49755-98-8.mol

Synonyms:49755-98-8;3-(((2-(Methylamino)-2-oxoethyl)amino)carbonyl)-5-nitrobenzoic acid;EINECS 256-473-0;3-[[[2-(METHYLAMINO)-2-OXOETHYL]AMINO]CARBONYL]-5-NITROBENZOIC ACID;SCHEMBL11692409;DTXSID10198028;UIOBXDKWRKEHET-UHFFFAOYSA-N;N-(3-carboxy-5-nitrobenzoyl)-glycine Methylamide;Benzoic acid, 3-(((2-(methylamino)-2-oxoethyl)amino)carbonyl)-5-nitro-

Chemical Property of 3-(((2-(Methylamino)-2-oxoethyl)amino)carbonyl)-5-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 3.68E-15mmHg at 25°C
• Boiling Point: 598.2°Cat760mmHg
• Flash Point: 315.6°C
• PSA: 148.30000
• Density: 1.456g/cm³
• LogP: 1.70710
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 281.06478508
• Heavy Atom Count: 20
• Complexity: 419

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(((2-(Methylamino)-2-oxoethyl)amino)carbonyl)-5-nitrobenzoic acid

There total 3 articles about 3-(((2-(Methylamino)-2-oxoethyl)amino)carbonyl)-5-nitrobenzoic 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:

N-Methylcarbamoylmethyl-5-nitro-isophthalamic acid methyl ester (49755-96-6) → 3-({[2-(methylamino)-2-oxoethyl]amino}carbonyl)-5-nitrobenzoic acid (49755-98-8)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane;

DOI:10.1002/ardp.19733061106

Reference yield:

methyl 5-nitro-3-chloroformylbenzoate (1955-04-0) → 3-({[2-(methylamino)-2-oxoethyl]amino}carbonyl)-5-nitrobenzoic acid (49755-98-8)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaHCO₃ / acetone

2: aq. NaOH / dioxane

With sodium hydroxide; sodium hydrogencarbonate; In 1,4-dioxane; acetone;

DOI:10.1002/ardp.19733061106

Reference yield:

→ 3-({[2-(methylamino)-2-oxoethyl]amino}carbonyl)-5-nitrobenzoic acid (49755-98-8)

Guidance literature:

Hydrol. d. entspr. Methylesters;

upstream raw materials:

N-Methylcarbamoylmethyl-5-nitro-isophthalamic acid methyl ester

methyl 5-nitro-3-chloroformylbenzoate

Downstream raw materials:

5-Amino-N-methylcarbamoylmethyl-isophthalamic acid

N-(3-carboxy-5-amino-2,4,6-triiodobenzoyl)-glycine methylamide

Refernces