2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine 4-methylbenzenesulfonate

Base Information

• Chemical Name: 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine 4-methylbenzenesulfonate
• CAS No.: 51376-18-2
• Molecular Formula: C16H24N2O3S
• Molecular Weight: 324.444
• European Community (EC) Number: 257-164-3
• DSSTox Substance ID: DTXSID10965676
• Mol file: 51376-18-2.mol

Synonyms:51376-18-2;1,8-Diazabicyclo[5.4.0]undec-7-ene, compound with p-toluenesulfonic acid (1:1);2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine 4-methylbenzenesulfonate;1,8-Diazabicyclo[5.4.0]undec-7-ene,compound with p-toluenesulfonic acid(1:1);TsOH DBU;starbld0001903;DTXSID10965676;VAIAHWBLSPENDF-UHFFFAOYSA-N;4-Methylbenzene-1-sulfonic acid--2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1/1)

Chemical Property of 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine 4-methylbenzenesulfonate

Chemical Property:

• Vapor Pressure: 1.63E-12mmHg at 25°C
• Melting Point: 70.9-90.7 °C(lit.)
• Boiling Point: 540.5°Cat760mmHg
• Flash Point: 280.7°C
• PSA: 78.35000
• Density: g/cm³
• LogP: 3.36060
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 324.15076381
• Heavy Atom Count: 22
• Complexity: 369

Purity/Quality:

99% ^*data from raw suppliers

1,8-Diazabicyclo[5.4.0]undec-7-ene, compound with p-toluenesulfonic acid (1:1) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1CCC2=NCCCN2CC1
• Uses: Polymerization catalyst.

Technology Process of 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine 4-methylbenzenesulfonate

There total 1 articles about 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine 4-methylbenzenesulfonate 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: 81.0%

toluene-4-sulfonic acid (104-15-4) + 1,8-diazabicyclo[5.4.0]undec-7-ene (6674-22-2,83329-50-4) → 1,8-diazabicyclo[5,4,0]-7-undecene p-toluenesulfonate (51376-18-2)

Guidance literature:

In diethyl ether; for 1h; Inert atmosphere;

upstream raw materials:

toluene-4-sulfonic acid

1,8-diazabicyclo[5.4.0]undec-7-ene