5-(2-Chloroacetamido)benzene-1,3-dicarboxylic acid

Base Information

• Chemical Name: 5-(2-Chloroacetamido)benzene-1,3-dicarboxylic acid
• CAS No.: 61389-11-5
• Molecular Formula: C10H8ClNO5
• Molecular Weight: 257.63
• DSSTox Substance ID: DTXSID80364213
• Nikkaji Number: J2.174.528F
• Wikidata: Q82148043

Synonyms:61389-11-5;5-(2-chloroacetamido)benzene-1,3-dicarboxylic acid;5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylic Acid;5-[(chloroacetyl)amino]isophthalic acid;N-Chloroacetyl-5-aminoisophthalic acid;SCHEMBL782086;DTXSID80364213;STL356376;5-(Chloroacetylamino)isophthalic acid;AKOS001021806;CS-0221074;EN300-08289;5-(2-chloroacetamido)benzene-1,3-dicarboxylicacid;SR-01000027094;SR-01000027094-1;5-[(chloroacetyl)amino]benzene-1,3-dicarboxylic acid;Z56774222

Chemical Property of 5-(2-Chloroacetamido)benzene-1,3-dicarboxylic acid

Chemical Property:

• Vapor Pressure: 5.51E-15mmHg at 25°C
• Boiling Point: 594.6oC at 760 mmHg
• Flash Point: 313.4oC
• PSA: 107.19000
• Density: 1.62g/cm3
• LogP: 1.90980
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 257.0091000
• Heavy Atom Count: 17
• Complexity: 311

Purity/Quality:

99% ^*data from raw suppliers

5-(2-Chloroacetamido)benzene-1,3-dicarboxylicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(=O)O)NC(=O)CCl)C(=O)O

Technology Process of 5-(2-Chloroacetamido)benzene-1,3-dicarboxylic acid

There total 2 articles about 5-(2-Chloroacetamido)benzene-1,3-dicarboxylic 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: 82.0%

5-aminoisophthalic acid (99-31-0) + chloroacetyl chloride (79-04-9) → 3,5-dicarboxyphenyl chloroacetamide (61389-11-5)

Guidance literature:

With sodium hydroxide;

DOI:10.1016/j.bmcl.2007.02.028

Reference yield:

→ 3,5-dicarboxyphenyl chloroacetamide (61389-11-5)

Guidance literature:

Reference yield:

3,5-dicarboxyphenyl chloroacetamide (61389-11-5) → C46H58N6O13 (852355-49-8)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 8.66 g / NH₃ / H₂O / 20 °C

2.1: 82 percent / NaHCO₃ / H₂O / 20 °C

3.1: 4-chloro-2,4-dimethoxytriazine; N-methylmorpholine / tetrahydrofuran / 0 °C

3.2: 81 percent / N-methylmorpholine / tetrahydrofuran; dimethylformamide / 20 h

4.1: 97 percent / H₂ / Pd/C / dimethylformamide / 12 h / 20 °C / 760 Torr

With 4-methyl-morpholine; 4-chloro-2,4-dimethoxytriazine; ammonia; hydrogen; sodium hydrogencarbonate; palladium on activated charcoal; In tetrahydrofuran; water; N,N-dimethyl-formamide;

DOI:10.1021/ol050341n

upstream raw materials:

5-aminoisophthalic acid

chloroacetyl chloride

Downstream raw materials:

5-(2-((2-oxo-2-phenyl-1λ²-ethyl)amino)acetamido)isophthalic acid

[(3,5-bis{(3,5-bis-(prop-2-ynylcarbamoyl)phenylcarbamoyl)methylcarbamoyl}phenylcarbamoyl)methyl]-carbamic acid benzyl ester

[(3,5-bis(prop-2-ynylcarbamoyl)phenylcarbamoyl)-methyl]carbamic acid benzyl ester

C₄₆H₅₈N₆O₁₃

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