Agn-PC-0ncpep

Base Information

• Chemical Name: Agn-PC-0ncpep
• CAS No.: 20850-89-9
• Molecular Formula: C₁₅H₁₀OS₂
• Molecular Weight: 270.376
• NSC Number: 303524
• DSSTox Substance ID: DTXSID20448162
• Nikkaji Number: J635.929I
• Wikidata: Q82267123
• Mol file: 20850-89-9.mol

Synonyms:20850-89-9;AGN-PC-0NCPEP;SCHEMBL3970877;DTXSID20448162;NSC303524;NSC-303524;2,5-Diphenyl-4-oxylato-1,3-dithiol-1-ium;1, 4-hydroxy-2,5-diphenyl-, hydroxide, inner salt

Chemical Property of Agn-PC-0ncpep

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 270.01730729
• Heavy Atom Count: 18
• Complexity: 395

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=S=C(SC2=O)C3=CC=CC=C3

Technology Process of Agn-PC-0ncpep

There total 6 articles about Agn-PC-0ncpep 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: 71.0%

carbon disulfide (75-15-0,12122-00-8) + 2-bromophenylacetic acid (4870-65-9,31302-84-8) + bromobenzene (108-86-1,52753-63-6) → 2,5-diphenyl-1,3-dithiolylium-4-olate (20850-89-9)

Guidance literature:

bromobenzene; With magnesium; In tetrahydrofuran; for 0.333333h;

carbon disulfide; In tetrahydrofuran; at 0 - 20 ℃;

2-bromophenylacetic acid; Further stages;

DOI:10.1002/anie.201708790

Reference yield: 26.0%

4-phenyl-1,3,2-oxathiazolylium-5-olate (60027-35-2,1011402-09-7) → 4,5-diphenyl-3H-1,2-dithiol-3-one (17835-44-8) + 2,5-diphenyl-1,3-dithiolylium-4-olate (20850-89-9)

Guidance literature:

In xylene; at 140 ℃; for 3h;

DOI:10.1016/0040-4039(91)80617-F

Reference yield:

dithiobenzoic acid (121-68-6) → 2,5-diphenyl-1,3-dithiolylium-4-olate (20850-89-9)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium carbonate / water / 0 - 4 °C

2: acetic anhydride; triethylamine / 2 h / 0 - 10 °C

With acetic anhydride; sodium carbonate; triethylamine; In water;

DOI:10.1002/anie.201908052

upstream raw materials:

4-phenyl-1,3,2-oxathiazolylium-5-olate

carbon disulfide

2-bromophenylacetic acid

bromobenzene

Downstream raw materials:

4,4'-(2,5-diphenyl-3,4-dithia-hexanedioyl)-bis-morpholine

2-(2,5-diphenyl-thiophen-3-yl)-pyridine

6,6-dimethyl-5-morpholin-4-yl-1,4-diphenyl-2,7-dithia-bicyclo[2.2.1]heptan-3-one

2,5,8-triphenyl-5,8-episulfano-[1,2,4]triazolo[1,2-c][1,3,4]thiadiazine-1,3,7-trione