Decahydropyrazino[1,2-a]azepine

Base Information

• Chemical Name: Decahydropyrazino[1,2-a]azepine
• CAS No.: 49633-80-9
• Molecular Formula: C9H18 N2
• Molecular Weight: 154.25262
• DSSTox Substance ID: DTXSID80386713
• Mol file: 49633-80-9.mol

Synonyms:Decahydropyrazino[1,2-a]azepine;49633-80-9;Pyrazino[1,2-a]azepine,decahydro-;decahydropiperazino[1,2-a]azepine;1,2,3,4,6,7,8,9,10,10a-decahydropyrazino[1,2-a]azepine;SCHEMBL398118;DTXSID80386713;Decahydro-pyrazino[1,2-a]azepine;1,4-diazabicyclo[4,5,0]undecane;1,4-diazabicyclo-(4,5,0)-undecane;AKOS004114744;CS-0452938;FT-0737085

Chemical Property of Decahydropyrazino[1,2-a]azepine

Chemical Property:

• PSA: 15.27000
• LogP: 1.10090
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 154.146998583
• Heavy Atom Count: 11
• Complexity: 125

Purity/Quality:

AS006022:Decahydro-pyrazino[1,2-a]azepine 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC2CNCCN2CC1

Technology Process of Decahydropyrazino[1,2-a]azepine

There total 5 articles about Decahydropyrazino[1,2-a]azepine 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: 57.0%

2,3-dioxo-1,4-diazabicyclo<4.5.0>undecane (88327-64-4) → 1,4-diazabicyclo<4.5.0>undecane (49633-80-9)

Guidance literature:

With lithium aluminium tetrahydride;

Reference yield:

7-ethoxy-3,4,5,6-tetrahydro-2H-azepine (13414-33-0) → 1,4-diazabicyclo<4.5.0>undecane (49633-80-9)

Guidance literature:

Multi-step reaction with 4 steps

1: 75 percent / 20 h / 140 - 145 °C

2: 79 percent / LiAlH₄ / tetrahydrofuran / 24 h / Heating

3: 70 percent / Heating

4: 57 percent / LiAlH₄

With lithium aluminium tetrahydride; In tetrahydrofuran;

Reference yield:

2-nitromethylene-2,3,4,5,6,7-hexahydro-1H-azepine (64480-12-2) → 1,4-diazabicyclo<4.5.0>undecane (49633-80-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 79 percent / LiAlH₄ / tetrahydrofuran / 24 h / Heating

2: 70 percent / Heating

3: 57 percent / LiAlH₄

With lithium aluminium tetrahydride; In tetrahydrofuran;

upstream raw materials:

2,3-dioxo-1,4-diazabicyclo<4.5.0>undecane

7-ethoxy-3,4,5,6-tetrahydro-2H-azepine

2-nitromethylene-2,3,4,5,6,7-hexahydro-1H-azepine

2-aminomethyl-2,3,4,5,6,7-hexahydro-1H-azepine

Downstream raw materials:

1-(Octahydro-pyrazino[1,2-a]azepin-2-yl)-3-phenoxy-propan-2-ol

4-(2-phenylethyl)-1,4-diazabicyclo<4.5.0>undecane

1-(4-Fluoro-phenyl)-4-(octahydro-pyrazino[1,2-a]azepin-2-yl)-butan-1-one

(4-Amino-phenyl)-(octahydro-pyrazino[1,2-a]azepin-2-yl)-methanone

Refernces