5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N',N'-tetraacetate methyl ester

Base Information

• Chemical Name: 5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N',N'-tetraacetate methyl ester
• CAS No.: 96315-10-5
• Molecular Formula: C27H34N2O10
• Molecular Weight: 546.574
• DSSTox Substance ID: DTXSID20546713
• Wikidata: Q82424616
• Mol file: 96315-10-5.mol

Synonyms:96315-10-5;5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N',N'-tetraacetate methyl ester;methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate;Glycine,N-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-N-(2-methoxy-2-oxoethyl)-, methyl ester;Dimethyl 2,2'-((2-(2-(2-(bis(2-methoxy-2-oxoethyl)amino)-5-methylphenoxy)ethoxy)phenyl)azanediyl)diacetate;Dimethyl 2,2'-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-5-methylphenoxy}ethoxy)phenyl]azanediyl}diacetate;SCHEMBL14654314;DTXSID20546713;AKOS030255205;5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N inverted exclamation mark ,N inverted exclamation mark -tetraacetate Methyl Ester

Chemical Property of 5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N',N'-tetraacetate methyl ester

Chemical Property:

• Melting Point: 89-91?C
• Boiling Point: 641.7±55.0 °C(Predicted)
• PKA: 2.43±0.50(Predicted)
• PSA: 130.14000
• Density: 1.251±0.06 g/cm3(Predicted)
• LogP: 1.75760
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), DMSO (Slightly)
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 19
• Exact Mass: 546.22134529
• Heavy Atom Count: 39
• Complexity: 759

Purity/Quality:

99% ^*data from raw suppliers

5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N’,N’-tetraacetateMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)N(CC(=O)OC)CC(=O)OC)OCCOC2=CC=CC=C2N(CC(=O)OC)CC(=O)OC
• Uses: 5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N’,N’-tetraacetate Methyl Ester (cas# 96315-10-5) is a compound useful in organic synthesis.

Technology Process of 5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N',N'-tetraacetate methyl ester

There total 4 articles about 5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N',N'-tetraacetate methyl ester 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: 23.0%

bromoacetic acid methyl ester (96-32-2) + 1-(2'-amino-5'-methylphenoxy)-2-(2''-aminophenoxy)ethane (96331-95-2) → N-(2-(2-(2-(bis(methoxycarbonylmethyl)amino)phenoxy)ethoxy)-4-methylphenyl)-N-(methoxycarbonylmethyl)aminoacetic acid methyl ester (96315-10-5)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 80 ℃;

Reference yield:

2-hydroxynitrobenzene (88-75-5,78813-12-4) → N-(2-(2-(2-(bis(methoxycarbonylmethyl)amino)phenoxy)ethoxy)-4-methylphenyl)-N-(methoxycarbonylmethyl)aminoacetic acid methyl ester (96315-10-5)

Guidance literature:

Multi-step reaction with 4 steps

1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 110 - 120 °C

2: potassium carbonate / N,N-dimethyl-formamide / 4 h / 90 - 110 °C

3: palladium on activated charcoal; hydrogen / 1,4-dioxane / 20 °C / 4125.41 Torr

4: sodium iodide; potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C

With palladium on activated charcoal; hydrogen; potassium carbonate; sodium iodide; In 1,4-dioxane; N,N-dimethyl-formamide;

Reference yield:

1-(2-chloroethoxy)-2-nitrobenzene (102236-25-9) → N-(2-(2-(2-(bis(methoxycarbonylmethyl)amino)phenoxy)ethoxy)-4-methylphenyl)-N-(methoxycarbonylmethyl)aminoacetic acid methyl ester (96315-10-5)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate / N,N-dimethyl-formamide / 4 h / 90 - 110 °C

2: palladium on activated charcoal; hydrogen / 1,4-dioxane / 20 °C / 4125.41 Torr

3: sodium iodide; potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C

With palladium on activated charcoal; hydrogen; potassium carbonate; sodium iodide; In 1,4-dioxane; N,N-dimethyl-formamide;

upstream raw materials:

bromoacetic acid methyl ester

1-(2'-amino-5'-methylphenoxy)-2-(2''-aminophenoxy)ethane

2-hydroxynitrobenzene

1-(2-chloroethoxy)-2-nitrobenzene

Downstream raw materials:

({2-{2-[2-(Bis-ethoxycarbonylmethyl-amino)-5-methyl-phenoxy]-ethoxy}-4-[methoxy-(6-nitro-benzo[1,3]dioxol-5-yl)-methyl]-phenyl}-ethoxycarbonylmethyl-amino)-acetic acid ethyl ester

[(4-Anthracen-9-ylmethyl-2-{2-[2-(bis-methoxycarbonylmethyl-amino)-5-methyl-phenoxy]-ethoxy}-phenyl)-methoxycarbonylmethyl-amino]-acetic acid methyl ester