2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid

Base Information

• Chemical Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
• CAS No.: 109232-36-2
• Molecular Formula: C31H31 N3 O15
• Molecular Weight: 685.58894
• DSSTox Substance ID: DTXSID60911047
• Nikkaji Number: J665.715J
• Mol file: 109232-36-2.mol

Synonyms:nitr 5;nitr-5

Chemical Property of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1004.6°Cat760mmHg
• Flash Point: 561.4°C
• PSA: 258.65000
• Density: 1.573g/cm³
• LogP: 2.64580
• XLogP3: 3
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 17
• Exact Mass: 685.17551729
• Heavy Atom Count: 49
• Complexity: 1140

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C(C3=CC4=C(C=C3[N+](=O)[O-])OCO4)O)N(CC(=O)O)CC(=O)O

Technology Process of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid

There total 4 articles about 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]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:

({2-{2-[2-(Bis-methoxycarbonylmethyl-amino)-5-methyl-phenoxy]-ethoxy}-4-[hydroxy-(6-nitro-benzo[1,3]dioxol-5-yl)-methyl]-phenyl}-methoxycarbonylmethyl-amino)-acetic acid methyl ester → ({2-{2-[2-(Bis-carboxymethyl-amino)-5-methyl-phenoxy]-ethoxy}-4-[hydroxy-(6-nitro-benzo[1,3]dioxol-5-yl)-methyl]-phenyl}-carboxymethyl-amino)-acetic acid (109232-36-2)

Guidance literature:

With potassium hydroxide; In 1,4-dioxane; methanol; water;

DOI:10.1021/ja00218a034

Reference yield:

6-nitro-1,3-benzodioxole-5-carbaldehyde (712-97-0) → ({2-{2-[2-(Bis-carboxymethyl-amino)-5-methyl-phenoxy]-ethoxy}-4-[hydroxy-(6-nitro-benzo[1,3]dioxol-5-yl)-methyl]-phenyl}-carboxymethyl-amino)-acetic acid (109232-36-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 80 percent / 2,6-di-tert-butylpyridine / CHCl₃ / Ambient temperature

2: tetrabutylammonium fluoride trihydrate / CHCl₃ / 0.25 h / Ambient temperature

3: 1M KOH then acid / dioxane; methanol; H₂O

With potassium hydroxide; 2,6-di-tert-butyl-pyridine; tetrabutyl ammonium fluoride; In 1,4-dioxane; methanol; chloroform; water;

DOI:10.1021/ja00218a034

Reference yield:

N-(2-(2-(2-(bis(methoxycarbonylmethyl)amino)phenoxy)ethoxy)-4-methylphenyl)-N-(methoxycarbonylmethyl)aminoacetic acid methyl ester (96315-10-5) → ({2-{2-[2-(Bis-carboxymethyl-amino)-5-methyl-phenoxy]-ethoxy}-4-[hydroxy-(6-nitro-benzo[1,3]dioxol-5-yl)-methyl]-phenyl}-carboxymethyl-amino)-acetic acid (109232-36-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 80 percent / 2,6-di-tert-butylpyridine / CHCl₃ / Ambient temperature

2: tetrabutylammonium fluoride trihydrate / CHCl₃ / 0.25 h / Ambient temperature

3: 1M KOH then acid / dioxane; methanol; H₂O

With potassium hydroxide; 2,6-di-tert-butyl-pyridine; tetrabutyl ammonium fluoride; In 1,4-dioxane; methanol; chloroform; water;

DOI:10.1021/ja00218a034

upstream raw materials:

6-nitro-1,3-benzodioxole-5-carbaldehyde

N-(2-(2-(2-(bis(methoxycarbonylmethyl)amino)phenoxy)ethoxy)-4-methylphenyl)-N-(methoxycarbonylmethyl)aminoacetic acid methyl ester

Downstream raw materials:

{[2-{2-[2-(Bis-carboxymethyl-amino)-5-methyl-phenoxy]-ethoxy}-4-(6-nitroso-benzo[1,3]dioxole-5-carbonyl)-phenyl]-carboxymethyl-amino}-acetic acid

[(4-[Acetoxy-(6-nitro-benzo[1,3]dioxol-5-yl)-methyl]-2-{2-[2-(bis-carboxymethyl-amino)-5-methyl-phenoxy]-ethoxy}-phenyl)-carboxymethyl-amino]-acetic acid

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