Amoscanate

Base Information

• Chemical Name: Amoscanate
• CAS No.: 26328-53-0
• Deprecated CAS: 73201-61-3
• Molecular Formula: C13H9 N3 O2 S
• Molecular Weight: 271.299
• Hs Code.: 2930909090
• UNII: X0MK46CVRB
• DSSTox Substance ID: DTXSID90180946
• Nikkaji Number: J20.593A
• Wikipedia: Amoscanate
• Wikidata: Q4747973
• NCI Thesaurus Code: C169783
• Metabolomics Workbench ID: 56081
• ChEMBL ID: CHEMBL93385
• Mol file: 26328-53-0.mol

Synonyms:4-isothiocyanato-4'-nitrodiphenylamine;4-isothiocyanato-N-(4-nitrophenyl)benzenamine;amoscanate;C 9333-Go;C-9333-Go;CGP 4540;CGP-4540;nithiocyamine;nithiocyanamine

Chemical Property of Amoscanate

Chemical Property:

• Vapor Pressure: 5.38E-09mmHg at 25°C
• Melting Point: 196-198°
• Refractive Index: 1.654
• Boiling Point: 469.7°Cat760mmHg
• PKA: -3.50±0.40(Predicted)
• Flash Point: 237.9°C
• PSA: 102.30000
• Density: 1.3g/cm³
• LogP: 4.66890
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 271.04154771
• Heavy Atom Count: 19
• Complexity: 349

Purity/Quality:

99%, ^*data from raw suppliers

AMOSCANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S

Technology Process of Amoscanate

There total 12 articles about Amoscanate 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:

1 ,4-phenylenediisothiocyanate (4044-65-9) → Amoscanate (26328-53-0,100990-46-3)

Guidance literature:

With potassium carbonate; In nitrobenzene; at 190 ℃; for 4h;

Reference yield:

(4-Isothiocyanato-phenyl)-carbamic acid 4-nitro-phenyl ester (78889-14-2) → Amoscanate (26328-53-0,100990-46-3)

Guidance literature:

With potassium carbonate; In nitrobenzene; at 190 ℃; for 3h; Further catalysts;

Reference yield:

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + p-Isothiocyanatophenyl isocyanate (60354-25-8) → Amoscanate (26328-53-0,100990-46-3)

Guidance literature:

With potassium carbonate; In nitrobenzene; at 190 ℃; for 4h;

upstream raw materials:

4-nitro-phenol

p-Isothiocyanatophenyl isocyanate

1 ,4-phenylenediisothiocyanate

(4-Isothiocyanato-phenyl)-carbamic acid 4-nitro-phenyl ester

Downstream raw materials:

1-Methyl-3-[4-(4-nitro-phenylamino)-phenyl]-1-propyl-thiourea

1,1-Dihexyl-3-[4-(4-nitro-phenylamino)-phenyl]-thiourea

1,1-Diethyl-3-[4-(4-nitro-phenylamino)-phenyl]-thiourea

1,1-Dibutyl-3-[4-(4-nitro-phenylamino)-phenyl]-thiourea

Refernces

• 1、 Viswanathan, N.,Desai, Ranjit C.. "A new Synthesis of 4-Isothiocyanato-4'-nitrodiphenylamine (Amoscanate)". . p. 308 - 310. Retrieved 2007/10/02.