Propanoic acid, 3-mercapto-, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester

Base Information

• Chemical Name: Propanoic acid, 3-mercapto-, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester
• CAS No.: 36196-44-8
• Deprecated CAS: 170007-13-3,1354530-58-7,1414966-01-0,1354530-58-7
• Molecular Formula: C18H27 N3 O9 S3
• Molecular Weight: 525.625
• European Community (EC) Number: 252-907-8
• DSSTox Substance ID: DTXSID2067959
• Nikkaji Number: J319.580E
• Wikidata: Q81994645
• Mol file: 36196-44-8.mol

Synonyms:36196-44-8;Tris[2-(3-mercaptopropionyloxy)ethyl] isocyanurate;EINECS 252-907-8;2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate;Propanoic acid, 3-mercapto-, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester;(2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)triethane-2,1-diyl tris(3-mercaptopropionate);Propanoic acid, 3-mercapto-, 1,1',1''-((2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl) ester;SCHEMBL301234;DTXSID2067959;C18H27N3O9S3;MFCD04038141;C18-H27-N3-O9-S3;T3484;1,3,5-Tris[2-(3-mercaptopropionyloxy)ethyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione;(2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tris(ethane-2,1-diyl) tris(3-mercaptopropanoate);(2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tris(ethane-2,1-diyl)tris(3-mercaptopropanoate)

Chemical Property of Propanoic acid, 3-mercapto-, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester

Chemical Property:

• Vapor Pressure: 2.1E-18mmHg at 25°C
• Refractive Index: n20/D 1.538
• Boiling Point: 681.1°Cat760mmHg
• PKA: 9.15±0.10(Predicted)
• Flash Point: 365.7°C
• PSA: 261.30000
• Density: 1.372g/cm³
• LogP: -1.23900
• Storage Temp.: 2-8°C
• Water Solubility.: 1.61g/L at 20℃
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 18
• Exact Mass: 525.09094297
• Heavy Atom Count: 33
• Complexity: 619

Purity/Quality:

99.9% ^*data from raw suppliers

Tris[2-(3-mercaptopropionyloxy)ethyl] Isocyanurate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CS)C(=O)OCCN1C(=O)N(C(=O)N(C1=O)CCOC(=O)CCS)CCOC(=O)CCS

Technology Process of Propanoic acid, 3-mercapto-, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester

There total 1 articles about Propanoic acid, 3-mercapto-, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester 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: 88.0%

1,3,5-tris(2-hydroxyethyl)-S-triazine-2,4,6-trione (839-90-7) + 3-mercaptopropionic acid (107-96-0) → tris[2-(3-mercaptopropionyloxy)ethyl] isocyanurate (36196-44-8)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; at 125 ℃;

DOI:10.1039/c5ra23142f

upstream raw materials:

1,3,5-tris(2-hydroxyethyl)-S-triazine-2,4,6-trione

3-mercaptopropionic acid

Refernces