4,6-Dimethoxy-1,3,5-triazin-2(1H)-one

Base Information

• Chemical Name: 4,6-Dimethoxy-1,3,5-triazin-2(1H)-one
• CAS No.: 1075-59-8
• Molecular Formula: C5H7 N3 O3
• Molecular Weight: 157.129
• Hs Code.: 2933699090
• European Community (EC) Number: 810-583-0
• DSSTox Substance ID: DTXSID90274536
• Nikkaji Number: J427.085A
• Wikidata: Q82003902
• Mol file: 1075-59-8.mol

Synonyms:1075-59-8;4,6-Dimethoxy-1,3,5-triazin-2(1H)-one;4,6-dimethoxy-1H-1,3,5-triazin-2-one;4,6-Dimethoxy-1,3,5-triazin-2(5H)-one;1,3,5-Triazin-2(1H)-one, 4,6-dimethoxy-;MFCD02932731;4,6-dimethoxy-1,3,5-triazin-2-ol;SCHEMBL329816;SCHEMBL20201817;AMY9137;DTXSID90274536;ABWQLBWYPYHBHW-UHFFFAOYSA-N;AKOS015902606;AKOS017504529;AKOS022183249;4,6-Dimethoxy-s-triazine-2(1H)-one;CS-W020622;SB73227;AC-23543;AS-10385;SY013398;2,4-dimethoxy-6-hydroxy-1,3,5-triazine;FT-0748123;4,6-Dimethoxy-1,3,5-triazin-2(1H)-one #;AE-562/40173678;W-200769

Chemical Property of 4,6-Dimethoxy-1,3,5-triazin-2(1H)-one

Chemical Property:

• Vapor Pressure: 1.05E-05mmHg at 25°C
• Melting Point: 222-225 °C
• Boiling Point: 360.6°C at 760 mmHg
• PKA: 4.43±0.70(Predicted)
• Flash Point: 171.9°C
• PSA: 77.10000
• Density: 1.46g/cm³
• LogP: -0.81790
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 157.04874109
• Heavy Atom Count: 11
• Complexity: 233

Purity/Quality:

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

4,?6-?Dimethoxy-1,?3,?5-?triazin-?2(1H)?-?one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=NC(=NC(=O)N1)OC
• Uses: 4,?6-?dimethoxy-1,?3,?5-?Triazin-?2(1H)?-?one is a cyanuric acid (C987715) derivative and its cationic form is used as a leaving group for the rapid formation of carbocation species in the acid-?catalyzed alkylation of O- and C-?nucleophiles.

Technology Process of 4,6-Dimethoxy-1,3,5-triazin-2(1H)-one

There total 71 articles about 4,6-Dimethoxy-1,3,5-triazin-2(1H)-one 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: 98.0%

C13H10N4O4 + 4-n-methylphenylacetylene (766-97-2) → 4-(3-(p-tolyl)propioloyl)benzonitrile + 2-hydroxy-4,6-dimethoxy-1,3,5-triazine (1075-59-8)

Guidance literature:

With palladium diacetate; In acetonitrile; at 50 ℃; for 10h; Inert atmosphere;

DOI:10.1021/acs.orglett.5b01466

Reference yield: 97.0%

C13H10N4O4 + phenylacetylene (536-74-3) → 1-(4-cyanophenyl)-3-phenylprop-2-yn-1-one (100752-58-7) + 2-hydroxy-4,6-dimethoxy-1,3,5-triazine (1075-59-8)

Guidance literature:

With palladium diacetate; In acetonitrile; at 50 ℃; for 10h; Inert atmosphere;

DOI:10.1021/acs.orglett.5b01466

Reference yield: 94.0%

C16H21N3O4 + phenylacetylene (536-74-3) → 1-((3r,5r,7r)-adamantan-1-yl)-3-phenylprop-2-yn-1-one (82094-39-1) + 2-hydroxy-4,6-dimethoxy-1,3,5-triazine (1075-59-8)

Guidance literature:

With palladium diacetate; In acetonitrile; at 50 ℃; for 10h; Inert atmosphere;

DOI:10.1021/acs.orglett.5b01466

upstream raw materials:

2,4,6-tris(methylthio)-1,3,5-triazine

2,4,6-trimethoxy-1,3,5-triazine

N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N,N,N-trimethylammonium chloride

methanol

Downstream raw materials:

2,4-dimethoxy-6-trifluoromethanesulfonyloxy-1,3,5-triazine

Refernces

• 1、 Zabirov,Sokolov,Cherkasov. "Reaction of Potassium Salts of N-(Thio)phosphorylthioamides with Chlorinated 1,3,5-Triazines". . p. 638 - 642. Retrieved 2003.
• 2、 Fujita, Hikaru,Hayakawa, Naoko,Kunishima, Munetaka. "Cooperation of the Neutral and the Cationic Leaving Group Pathways in Acid-Catalyzed O-Benzylation of TriBOT". . p. 10684 - 10687. Retrieved 2018.
• 3、 Hioki, Kazuhito,Ohshima, Keiichi,Sota, Yuko,Tanaka, Miki,Kunishima, Munetaka. "A Simple Practical Method for the Synthesis of 4,6-Dimethoxy-1,3,5-triazin- 2(1H)-one Using Dimethylamine-Functionalized Solid-Phase Reagents". . p. 542 - 544. Retrieved 2009.
• 4、 Fujita, Hikaru,Kakuyama, Satoshi,Fukuyoshi, Shuichi,Hayakawa, Naoko,Oda, Akifumi,Kunishima, Munetaka. "Triazine-Based Cationic Leaving Group: Synergistic Driving Forces for Rapid Formation of Carbocation Species". supporting information. p. 4568 - 4580. Retrieved 2018/04/26.