2-Methyl-1,4-diazabicyclo[2.2.2]octane

Base Information

• Chemical Name: 2-Methyl-1,4-diazabicyclo[2.2.2]octane
• CAS No.: 1193-66-4
• Deprecated CAS: 103339-55-5
• Molecular Formula: C₇H₁₄N₂
• Molecular Weight: 126.202
• European Community (EC) Number: 214-777-0
• DSSTox Substance ID: DTXSID30862592
• Nikkaji Number: J203.462J
• Mol file: 1193-66-4.mol

Synonyms:2-Methyl-1,4-diazabicyclo[2.2.2]octane;1193-66-4;1,4-Diazabicyclo[2.2.2]octane, 2-methyl-;2-Methyl-1,4-diazabicyclo(2.2.2)octane;EINECS 214-777-0;1,4-Diazabicyclo(2.2.2)octane, 2-methyl-;1,4-Diazabicyclo[2.2.2]octane,2-methyl-;SCHEMBL937542;DTXSID30862592;MFCD21608233;AKOS016007240;2-methyl-1,4-diaza-bicyclo[2.2.2]octane;2-methyl-1,4-diazabicyclo [2,2,2]octane;EN300-7423105;1,4-DIAZOBICYCLO[2,2,2]OCTANE,2-METHYL;A855120

Chemical Property of 2-Methyl-1,4-diazabicyclo[2.2.2]octane

Chemical Property:

• Vapor Pressure: 0.761mmHg at 25°C
• Refractive Index: 1.544
• Boiling Point: 183.7 °C at 760 mmHg
• PKA: 7.96±0.50(Predicted)
• Flash Point: 59.2 °C
• PSA: 6.48000
• Density: 1.04 g/cm³
• LogP: -0.11810
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 126.115698455
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

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

2-Methyl-1,4-diazabicyclo[2.2.2]octane 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN2CCN1CC2

Technology Process of 2-Methyl-1,4-diazabicyclo[2.2.2]octane

There total 4 articles about 2-Methyl-1,4-diazabicyclo[2.2.2]octane 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: 68.0%

1-(1-piperazinyl)-2-propanol (1074-54-0) → 2-methyl-1,4-diazabicyclo [2,2,2]octane (1193-66-4,18531-61-8,20402-69-1)

Guidance literature:

With dicesium hydrogen phosphate; strontium hydrogenphosphate; In water; at 390 ℃; Reagent/catalyst; Temperature;

Reference yield: 45.0%

→ 2-methyl-1,4-diazabicyclo [2,2,2]octane (1193-66-4,18531-61-8,20402-69-1)

Guidance literature:

With ceramic backlash ring charged Al₁Cs_0.1Ca₀₀₀₅P_0.07Ox; In water; at 380 ℃; for 24h;

Reference yield:

1-(1-piperazinyl)-2-propanol (1074-54-0) → piperazine (110-85-0) + 2-methyl-1,4-diazabicyclo [2,2,2]octane (1193-66-4,18531-61-8,20402-69-1)

Guidance literature:

With cesium phosphate and Ca(OH)2 on Al₂O₃; In water; at 380 ℃; for 24h; Reagent/catalyst; Temperature; Overall yield = 90 %;

upstream raw materials:

1-(1-piperazinyl)-2-propanol

ethyleneimine

(RS)-2-methylpiperazine

Refernces

• 1、 -. "Method for synthesizing 2-methyl triethylene diamine by catalyzing ethylenimine". Paragraph 0016-0023. . Retrieved 2019/01/08.
• 2、 -. "METHOD OF PRODUCING BICYCLIC AMINE COMPOUND". Paragraph 0057; 0065. . Retrieved 2017/04/22.