Triazinate

Base Information

• Chemical Name: Triazinate
• CAS No.: 41191-04-2
• Molecular Formula: C19H21ClN6O2•C2H6O3S
• Molecular Weight: 539.055
• NSC Number: 139105
• UNII: DD99Y262WC
• DSSTox Substance ID: DTXSID70961492
• Wikidata: Q27276340
• NCI Thesaurus Code: C1258
• ChEMBL ID: CHEMBL587564
• Mol file: 41191-04-2.mol

Synonyms:alpha-(2-chloro-4-(4,6-diamino-2,2-dimethyl-s-trizin-1(2H)-yl)phenoxy)-N,N-dimethyl-m-toluamide ethanesulfonic acid;Baker's Antifol;Baker's Antifolate;NSC 139105;triazinate

Chemical Property of Triazinate

Chemical Property:

• Vapor Pressure: 7.77E-16mmHg at 25°C
• Boiling Point: 631.1°C at 760 mmHg
• Flash Point: 335.5°C
• PSA: 172.29000
• Density: 1.32g/cm³
• LogP: 4.11800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 538.1765170
• Heavy Atom Count: 36
• Complexity: 800

Purity/Quality:

98%,99%, ^*data from raw suppliers

TRIAZINATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C

Technology Process of Triazinate

There total 2 articles about Triazinate 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: 77.0%

ethanesulfonic acid (594-45-6) + 3-((4-amino-2-chlorophenoxy)methyl)-N,N-dimethylbenzamide + N-Cyanoguanidine (127099-85-8,780722-26-1,461-58-5) + acetone (67-64-1) → 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide ethanesulfonate (41191-04-2)

Guidance literature:

for 6h; Reflux;

DOI:10.1055/s-0035-1561427

Reference yield:

3-(2-chloro-4-nitro-phenoxymethyl)-benzoic acid (30880-72-9) → 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide ethanesulfonate (41191-04-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; hydrogenchloride / 1,4-dioxane / 7 h / 130 °C

2: hydrogen / ethanol / 20 h / 30 °C / 7500.75 Torr

3: 6 h / Reflux

With hydrogenchloride; hydrogen; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In 1,4-dioxane; ethanol;

DOI:10.1055/s-0035-1561427

upstream raw materials:

3-(2-chloro-4-nitro-phenoxymethyl)-benzoic acid

ethanesulfonic acid

N-Cyanoguanidine

acetone

Refernces