methyl 3-[[[(dimethylamino)methylene]amino]sulphonyl]-5-nitro-4-phenoxybenzoate

Base Information

• Chemical Name: methyl 3-[[[(dimethylamino)methylene]amino]sulphonyl]-5-nitro-4-phenoxybenzoate
• CAS No.: 60376-73-0
• Molecular Formula: C17H17 N3 O7 S
• Molecular Weight: 407.404
• Hs Code.: 2935009090
• European Community (EC) Number: 262-204-8
• DSSTox Substance ID: DTXSID40975783
• Nikkaji Number: J298.840B
• Mol file: 60376-73-0.mol

Synonyms:methyl 3-[[[(dimethylamino)methylene]amino]sulphonyl]-5-nitro-4-phenoxybenzoate

Chemical Property of methyl 3-[[[(dimethylamino)methylene]amino]sulphonyl]-5-nitro-4-phenoxybenzoate

Chemical Property:

• Vapor Pressure: 6.25E-12mmHg at 25°C
• Boiling Point: 544.9°C at 760 mmHg
• Flash Point: 283.3°C
• PSA: 139.47000
• Density: 1.36g/cm³
• LogP: 4.05630
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 407.07872106
• Heavy Atom Count: 28
• Complexity: 678

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C=NS(=O)(=O)C1=CC(=CC(=C1OC2=CC=CC=C2)[N+](=O)[O-])C(=O)OC

Technology Process of methyl 3-[[[(dimethylamino)methylene]amino]sulphonyl]-5-nitro-4-phenoxybenzoate

There total 5 articles about methyl 3-[[[(dimethylamino)methylene]amino]sulphonyl]-5-nitro-4-phenoxybenzoate 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:

3-nitro-4-phenoxy-5-sulfamoylbenzoic acid methyl ester (57939-04-5) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) → 3-(dimethylaminomethylenesulfamoyl)-5-nitro-4-phenoxybenzoic acid methyl ester (60376-73-0)

Guidance literature:

In acetonitrile; at 20 ℃;

Reference yield:

phenol (108-95-2,27073-41-2) → 3-(dimethylaminomethylenesulfamoyl)-5-nitro-4-phenoxybenzoic acid methyl ester (60376-73-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydrogencarbonate / water / 85 °C

1.2: 20 °C

2.1: thionyl chloride / 50 °C

3.1: acetonitrile / 20 °C

With thionyl chloride; sodium hydrogencarbonate; In water; acetonitrile;

Reference yield:

4-chloro-3-nitro-5-sulfamoylbenzoic acid (22892-96-2) → 3-(dimethylaminomethylenesulfamoyl)-5-nitro-4-phenoxybenzoic acid methyl ester (60376-73-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydrogencarbonate / water / 85 °C

1.2: 20 °C

2.1: thionyl chloride / 50 °C

3.1: acetonitrile / 20 °C

With thionyl chloride; sodium hydrogencarbonate; In water; acetonitrile;

upstream raw materials:

3-nitro-4-phenoxy-5-sulfamoylbenzoic acid

3-nitro-4-phenoxy-5-sulfamoylbenzoic acid methyl ester

N,N-dimethyl-formamide dimethyl acetal

phenol

Downstream raw materials:

3-(cyclopropylmethyl-amino)-5-(dimethylaminomethylene-sulfamoyl)-4-phenoxy-benzoic acid methyl ester

3-(bis-cyclopropylmethyl-amino)-5-(dimethylaminomethylene-sulfamoyl)-4-phenoxy-benzoic acid methyl ester

3-(bis(cyclopropylmethyl)amino)-4-phenoxy-5-sulfamoylbenzoic acid

3-(dimethylaminomethylene-sulfamoyl)-5-dipentylamino-4-phenoxy-benzoic acid methyl ester