1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride

Base Information

• Chemical Name: 1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride
• CAS No.: 49663-94-7
• Molecular Formula: C₁₆H₂₃N₂*Cl
• Molecular Weight: 278.825
• European Community (EC) Number: 256-419-6
• DSSTox Substance ID: DTXSID60964331
• Mol file: 49663-94-7.mol

Synonyms:49663-94-7;1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride;EINECS 256-419-6;1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;chloride;SCHEMBL755364;DTXSID60964331;1-benzyl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride;1-benzyl-1H,2H,3H,4H,6H,7H,8H,9H,10H-5-pyrimido[1,2-a]azepin-5-ylium chloride;1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium chloride

Chemical Property of 1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride

Chemical Property:

• PSA: 12.36000
• LogP: -0.22200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 278.1549764
• Heavy Atom Count: 19
• Complexity: 302

Purity/Quality:

98% ^*data from raw suppliers

1-BENZYL-1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENIUM CHLORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=[N+](CC1)CCCN2CC3=CC=CC=C3.[Cl-]

Technology Process of 1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride

There total 1 articles about 1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride 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: 100.0%

benzyl chloride (100-44-7) + 1,8-diazabicyclo[5.4.0]undec-7-ene (6674-22-2,83329-50-4) → 1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium chloride (49663-94-7)

Guidance literature:

for 4h; Heating;

DOI:10.1134/S1070428006070256

Reference yield:

1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium chloride (49663-94-7) + potassium benzenesulfonate (934-55-4) → C16H23N2(1+)*C6H5O3S(1-) (1613470-16-8)

Guidance literature:

In acetonitrile; at 20 ℃; for 48h;

DOI:10.1039/c4gc00311j

upstream raw materials:

benzyl chloride

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

Downstream raw materials:

C₁₆H₂₃N₂⁽¹⁺⁾*C₆H₅O₃S^(1-)

Refernces

• 1、 Ghauri, Khatereh,Gildeh, Sara Fallah Ghasemi,Mehrdad, Morteza,Rad-Moghadam, Kurosh,Roohi, Hossein. "Synthesis and characterization of dicationic and monocationic fluorine-containing DBU based ionic liquids: Experimental and quantum chemical approaches". . . Retrieved 2021.
• 2、 -. "PHOTOBASE GENERATOR". Paragraph 0096. . Retrieved 2016/02/03.