1-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decan-1-ium bromide

Base Information

• Chemical Name: 1-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decan-1-ium bromide
• CAS No.: 7770-25-4
• Molecular Formula: Br*C₁₅H₂₁N₄O₂
• Molecular Weight: 369.261
• NSC Number: 34740
• DSSTox Substance ID: DTXSID40440567
• Mol file: 7770-25-4.mol

Synonyms:7770-25-4;1-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3,5,7-tetraazatricyclo[3.3.1.1(3),?]decan-1-ium bromide;DTXSID40440567;NSC34740;NSC-34740;NS-00178;1-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decan-1-ium bromide;1-[2-(4-methoxyphenyl)-2-oxoethyl]-3,7-triaza-1-azoniatricyclo[3.3.1.1(sup 3,7)]decane bromide

Chemical Property of 1-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decan-1-ium bromide

Chemical Property:

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 368.08479
• Heavy Atom Count: 22
• Complexity: 379

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=O)C[N+]23CN4CN(C2)CN(C4)C3.[Br-]

Technology Process of 1-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decan-1-ium bromide

There total 3 articles about 1-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decan-1-ium bromide 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: 97.0%

hexamethylenetetramine (100-97-0) + 2-Bromo-4'-methoxyacetophenone (2632-13-5) → (4-methoxy-phenacyl)-hexamethylenetetraminium; bromide (7770-25-4)

Guidance literature:

In chloroform; at 20 ℃; for 3h;

DOI:10.1055/a-1655-6078

Reference yield:

1-(4-methoxyphenyl)ethanone (100-06-1) → (4-methoxy-phenacyl)-hexamethylenetetraminium; bromide (7770-25-4)

Guidance literature:

Multi-step reaction with 2 steps

1: dioxane dibromide / diethyl ether; 1,4-dioxane / 2 h / 20 °C

2: chloroform / 3 h / 20 °C

With dioxane dibromide; In 1,4-dioxane; diethyl ether; chloroform;

DOI:10.1055/a-1655-6078

Reference yield:

→ (4-methoxy-phenacyl)-hexamethylenetetraminium; bromide (7770-25-4)

Guidance literature:

/BRN= 5843130/;

upstream raw materials:

hexamethylenetetramine

2-Bromo-4'-methoxyacetophenone

1-(4-methoxyphenyl)ethanone

Downstream raw materials:

2-amino-4'-methoxyacetophenone hydrochloride

<2-(4'-methoxyphenyl)-2-oxoethyl>ammonium bromide

2,5-bis(4-methoxyphenyl)pyrazine

N-(4-methoxyphenacyl)-2,6-dimethylisonicotinamide