4-(4-Methylpiperazin-1-yl)cyclohexanone

Base Information

• Chemical Name: 4-(4-Methylpiperazin-1-yl)cyclohexanone
• CAS No.: 155778-84-0
• Molecular Formula: C11H20N2O
• Molecular Weight: 196.293
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID60576175
• Wikidata: Q82465733
• Mol file: 155778-84-0.mol

Synonyms:4-(4-methylpiperazin-1-yl)cyclohexanone;155778-84-0;4-(4-methylpiperazin-1-yl)cyclohexan-1-one;4-(4-Methyl-1-piperazinyl)-cyclohexanone;4-(4-Methyl-1-piperazinyl)cyclohexanone;Cyclohexanone, 4-(4-methyl-1-piperazinyl)-;MFCD17169860;SCHEMBL1799353;DTXSID60576175;AM85297;SY310463;A850585;J-009225;J-513551

Chemical Property of 4-(4-Methylpiperazin-1-yl)cyclohexanone

Chemical Property:

• Appearance/Colour: colorless liquid
• Boiling Point: 302.4±37.0 °C(Predicted)
• PKA: 8.09±0.42(Predicted)
• PSA: 23.55000
• Density: 1.060±0.06 g/cm3(Predicted)
• LogP: 0.62130
• Storage Temp.: 2-8°C
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 196.157563266
• Heavy Atom Count: 14
• Complexity: 199

Purity/Quality:

97% ^*data from raw suppliers

4-(4-Methyl-1-piperazinyl)-cyclohexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2CCC(=O)CC2
• Uses: 4-(4-Methyl-1-piperazinyl)-cyclohexanone is an intermediate used to prepare azaindole derivatives as c-Jun N-terminal kinase inhibitors useful in the treatment of diseases.

Technology Process of 4-(4-Methylpiperazin-1-yl)cyclohexanone

There total 3 articles about 4-(4-Methylpiperazin-1-yl)cyclohexanone 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: 66.0%

4-(1,4-dioxaspiro<4,5>dec-8-yl)-1-methylpiperazine (155778-83-9) → 4-(4-methyl-piperazin-1-yl)-cyclohexanone (155778-84-0)

Guidance literature:

With hydrogenchloride; for 96h; Ambient temperature;

DOI:10.1016/S0040-4020(01)80789-4

Reference yield:

1-methyl-piperazine (109-01-3) → 4-(4-methyl-piperazin-1-yl)-cyclohexanone (155778-84-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) titanium tetraisopropoxide 2.) NaBH₃CN

2: 66 percent / aqueous hydrochloric acid / 96 h / Ambient temperature

With titanium(IV) isopropylate; hydrogenchloride; sodium cyanoborohydride;

DOI:10.1016/S0040-4020(01)80789-4

Reference yield:

cyclohexanedione monoethylene ketal (4746-97-8) → 4-(4-methyl-piperazin-1-yl)-cyclohexanone (155778-84-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) titanium tetraisopropoxide 2.) NaBH₃CN

2: 66 percent / aqueous hydrochloric acid / 96 h / Ambient temperature

With titanium(IV) isopropylate; hydrogenchloride; sodium cyanoborohydride;

DOI:10.1016/S0040-4020(01)80789-4

upstream raw materials:

4-(1,4-dioxaspiro<4,5>dec-8-yl)-1-methylpiperazine

1-methyl-piperazine

cyclohexanedione monoethylene ketal

Downstream raw materials:

C₂₆H₄₄Cl₂N₆

1,4-bis-<4-(4-methyl-piperazin-1-yl)-cyclohexen-1-yl>-piperazine