N-Benzyl-4-chloro-5-sulfamoylanthranilic acid

Base Information

• Chemical Name: N-Benzyl-4-chloro-5-sulfamoylanthranilic acid
• CAS No.: 2114-68-3
• Molecular Formula: C14H13 Cl N2 O4 S
• Molecular Weight: 340.787
• Hs Code.: 2935009090
• European Community (EC) Number: 621-931-4
• DSSTox Substance ID: DTXSID10350881
• Wikidata: Q82126965
• Mol file: 2114-68-3.mol

Synonyms:2114-68-3;N-Benzyl-4-chloro-5-sulfamoylanthranilic acid;2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid;2-Benzylamino-4-chloro-5-sulfamoylbenzoic acid;SCHEMBL1716052;DTXSID10350881;AKOS015889301;2-benzylamino-4-chloro-5-sulphamoyl benzoic acid;N-Benzyl-4-chloro-5-sulfamoylanthranilicacid,98%;J-013878;N-Benzyl-4-chloro-5-sulfamoylanthranilic acid, 98%

Chemical Property of N-Benzyl-4-chloro-5-sulfamoylanthranilic acid

Chemical Property:

• Vapor Pressure: 6.94E-15mmHg at 25°C
• Melting Point: 245-248 °C(lit.)
• Refractive Index: 1.669
• Boiling Point: 592.5°C at 760 mmHg
• Flash Point: 312.1°C
• PSA: 117.87000
• Density: 1.528g/cm³
• LogP: 4.15180
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 340.0284558
• Heavy Atom Count: 22
• Complexity: 488

Purity/Quality:

99% ^*data from raw suppliers

N-Benzyl-4-chloro-5-sulfamoylanthranilic acid 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl

Technology Process of N-Benzyl-4-chloro-5-sulfamoylanthranilic acid

There total 2 articles about N-Benzyl-4-chloro-5-sulfamoylanthranilic 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: 65.0%

2,4-dichloro-5-sulfamoylbenzoic acid (2736-23-4) + benzylamine (100-46-9) → 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid (2114-68-3)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 20 ℃; for 12h; Reflux;

DOI:10.1016/j.molstruc.2020.128070

Reference yield:

→ 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid (2114-68-3)

Guidance literature:

Ester III, Benzylamin;

Reference yield:

2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid (2114-68-3) → 2-Amino-4-chlor-5-sulfamoyl-benzoesaeure-<4-sulfamoyl-benzylamid> (23823-14-5)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) SOCl₂, dioxane, (ii) /BRN= 1103697/, THF

2: H₂ / Pd-C / acetone

With hydrogen; palladium on activated charcoal; In acetone;

upstream raw materials:

2,4-dichloro-5-sulfamoylbenzoic acid

benzylamine

Downstream raw materials:

2-Benzylamino-4-chlor-5-sulfamoyl-benzoesaeure-<4-sulfamoyl-benzylamid>

2-Amino-4-chlor-5-sulfamoyl-benzoesaeure-<4-sulfamoyl-benzylamid>

Refernces