3-Amino-5-(methoxycarbonyl)benzoic acid

Base Information

• Chemical Name: 3-Amino-5-(methoxycarbonyl)benzoic acid
• CAS No.: 28179-47-7
• Molecular Formula: C9H9NO4
• Molecular Weight: 195.175
• Hs Code.: 2942000000
• European Community (EC) Number: 630-261-1
• DSSTox Substance ID: DTXSID20543823
• Nikkaji Number: J1.362.018K
• Wikidata: Q72438505
• Mol file: 28179-47-7.mol

Synonyms:28179-47-7;3-Amino-5-(methoxycarbonyl)benzoic acid;5-Aminoisophthalic acid monomethyl ester;MONOMETHYL 5-AMINOISOPHTHALATE;3-amino-5-methoxycarbonylbenzoic acid;Monomethyl 5-amino isophthalate;MFCD00224870;Monomethyl-5-Amino-Isophthalate;SCHEMBL2205901;DTXSID20543823;QGGKQIDRZUUHAR-UHFFFAOYSA-N;AMY13959;5-aminoisophthalic acid methyl ester;AC-635;AKOS005146116;3-Amino-5-(methoxycarbonyl)benzoicacid;AB04984;DS-1759;SY104327;A5375;EN300-179245

Chemical Property of 3-Amino-5-(methoxycarbonyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.609
• Boiling Point: 440.418 °C at 760 mmHg
• Flash Point: 220.157 °C
• PSA: 89.62000
• Density: 1.373 g/cm³
• LogP: 1.33480
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 195.05315777
• Heavy Atom Count: 14
• Complexity: 241

Purity/Quality:

98.0%min ^*data from raw suppliers

5-AminoisophthalicAcidMonomethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Amino-5-(methoxycarbonyl)benzoic acid

There total 1 articles about 3-Amino-5-(methoxycarbonyl)benzoic 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: 92.0%

5-nitro-1,3-benzenedicarboxylic acid, monomethyl ester (1955-46-0) → 5-aminoisophthalic acid monomethyl ester (28179-47-7)

Guidance literature:

With hydrogen; palladium dihydroxide; In methanol; for 5h; under 2585.81 Torr;

Reference yield: 97.0%

5-aminoisophthalic acid monomethyl ester (28179-47-7) → 3-bromo-5-(methoxycarbonyl)benzoic acid (161796-10-7)

Guidance literature:

With n-Butyl nitrite; copper(ll) bromide; In acetonitrile; at 0 - 20 ℃; for 3.5h;

Reference yield: 56.0%

N-(1-ethoxyethylidene)-2-aminooxyacetic acid N-hydroxysuccinimidyl ester (960607-67-4) + 5-aminoisophthalic acid monomethyl ester (28179-47-7) → 3-(2-(1-ethoxyethylideneaminooxy)acetamido)-5-(methoxycarbonyl)benzoic acid

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20 ℃; for 12h;

DOI:10.1039/c3ob40086g

upstream raw materials:

5-nitro-1,3-benzenedicarboxylic acid, monomethyl ester

Downstream raw materials:

3-bromo-5-(methoxycarbonyl)benzoic acid

3-iodo-5-(methoxycarbonyl)benzoic acid

3-[(3-Chlorophenyl)carbonylamino]-5-(methoxycarbonyl)benzoic Acid

3-chloro-5-(methoxycarbonyl)benzoic acid