1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester

Base Information

• Chemical Name: 1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester
• CAS No.: 100596-38-1
• Molecular Formula: C18H17N O7
• Molecular Weight: 359.335
• Hs Code.: 2922509090
• European Community (EC) Number: 682-886-4
• DSSTox Substance ID: DTXSID10143417
• Wikidata: Q83007273
• ChEMBL ID: CHEMBL1471623
• Mol file: 100596-38-1.mol

Synonyms:100596-38-1;1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester;dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate;Dimethyl 5-(2-amino-4-(methoxycarbonyl)phenoxy)isophthalate;methyl 4-[3,5-bis(methoxycarbonyl)phenoxy]-3-aminobenzoate;5-(2-Amino-4-methoxycarbonyl-phenoxy)-isophthalic acid dimethyl ester;SMR000001081;Dimethyl 5-(2-amino-4-(methoxycarbonyl)phenoxy)-1,3-benzenedicarboxylate;TimTec1_008347;Oprea1_424947;Oprea1_576443;MLS000029311;MLS002535764;SCHEMBL5449081;CHEMBL1471623;DTXSID10143417;HMS1557L09;HMS2355B08;STK325041;AKOS000546826;2,2,4,4,5,5-HEXABROMODIPHENYLETHER;SR-01000311227;SR-01000311227-1;BRD-K79042548-001-08-5;Methyl-3-amino-4-(3,5-dicarboxymethyl-phenoxy)-benzoate;DIMETHYL 5-(2-AMINO-4-(METHOXYCARBONYL) PHENOXY)ISOPHTHALATE;dimethyl 5-[2-amino-4-(methoxycarbonyl)phenoxy]benzene-1,3-dicarboxylate;1,3-Benzenedicarboxylicacid,5-[2-amino-4-(methoxycarbonyl)phenoxy]-,1,3-dimethyl ester;1,3-dimethyl 5-[2-amino-4-(methoxycarbonyl)phenoxy]benzene-1,3-dicarboxylate

Chemical Property of 1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester

Chemical Property:

• Appearance/Colour: Gray crystalline powder
• Vapor Pressure: 1.77E-10mmHg at 25°C
• Refractive Index: 1.583
• Boiling Point: 509 °C at 760 mmHg
• Flash Point: 211 °C
• PSA: 114.15000
• Density: 1.302 g/cm³
• LogP: 3.00210
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 359.10050188
• Heavy Atom Count: 26
• Complexity: 500

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=C(C=C1)OC2=CC(=CC(=C2)C(=O)OC)C(=O)OC)N

Technology Process of 1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester

There total 3 articles about 1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl 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:

5-(4-methoxycarbonyl-2-nitro-phenoxy)-isophthalic acid dimethyl ester (100596-39-2) → dimethyl 5-[3-amino-4-methoxycarbonylphenoxy]isophthalate (100596-38-1)

Guidance literature:

With hydrogen; palladium on activated charcoal; In 1,4-dioxane; methanol; at 20 ℃; under 2280 Torr;

DOI:10.1021/jm990342j

Reference yield:

Dimethyl 5-hydroxyisophthalate (13036-02-7) → dimethyl 5-[3-amino-4-methoxycarbonylphenoxy]isophthalate (100596-38-1)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃ / dimethylformamide / 6 h / 20 °C

2: H₂ / 10 percent Pd/C / methanol; dioxane / 20 °C / 2280 Torr

With hydrogen; potassium carbonate; palladium on activated charcoal; In 1,4-dioxane; methanol; N,N-dimethyl-formamide; 1: Etherification / 2: Catalytic hydrogenation;

DOI:10.1021/jm990342j

Reference yield:

4-fluoro-3-nitro-benzoic acid methyl ester (329-59-9) → dimethyl 5-[3-amino-4-methoxycarbonylphenoxy]isophthalate (100596-38-1)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃ / dimethylformamide / 6 h / 20 °C

2: H₂ / 10 percent Pd/C / methanol; dioxane / 20 °C / 2280 Torr

With hydrogen; potassium carbonate; palladium on activated charcoal; In 1,4-dioxane; methanol; N,N-dimethyl-formamide; 1: Etherification / 2: Catalytic hydrogenation;

DOI:10.1021/jm990342j

upstream raw materials:

5-(4-methoxycarbonyl-2-nitro-phenoxy)-isophthalic acid dimethyl ester

Dimethyl 5-hydroxyisophthalate

4-fluoro-3-nitro-benzoic acid methyl ester

Downstream raw materials:

C₃₅H₄₅NO₉

C₃₆H₄₉NO₈

5-(4-methoxycarbonyl-2-octadecanoylamino-phenoxy)-isophtlialic acid dimethyl ester

dimethyl 5-[4-methoxycarbonyl-2-(4-octadecanoylaminobenzoylamino)phenoxy]isophthalate

Refernces