2-Chloro-1-(4,4-dimethylpiperidin-1-yl)ethan-1-one

Base Information

• Chemical Name: 2-Chloro-1-(4,4-dimethylpiperidin-1-yl)ethan-1-one
• CAS No.: 158890-30-3
• Molecular Formula: C₉H₁₆ClNO
• Molecular Weight: 189.685
• DSSTox Substance ID: DTXSID00601495
• Wikidata: Q82498195
• Mol file: 158890-30-3.mol

Synonyms:158890-30-3;Piperidine, 1-(chloroacetyl)-4,4-dimethyl- (9CI);2-chloro-1-(4,4-dimethylpiperidin-1-yl)ethanone;2-Chloro-1-(4,4-dimethylpiperidin-1-yl)ethan-1-one;SCHEMBL4438715;DTXSID00601495;XHFNMXJATVYJQD-UHFFFAOYSA-N;AKOS012234618;DB-277834;2-chloro-1-(4,4-dimethyl-piperidin-1-yl)-ethanone;2-chloro-1-(4,4-dimethylpiperidin-1-yl)-ethanone;PIPERIDINE, 1-(CHLOROACETYL)-4,4-DIMETHYL-

Chemical Property of 2-Chloro-1-(4,4-dimethylpiperidin-1-yl)ethan-1-one

Chemical Property:

• PSA: 20.31000
• LogP: 1.81170
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 189.0920418
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCN(CC1)C(=O)CCl)C

Technology Process of 2-Chloro-1-(4,4-dimethylpiperidin-1-yl)ethan-1-one

There total 3 articles about 2-Chloro-1-(4,4-dimethylpiperidin-1-yl)ethan-1-one 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: 79.0%

4,4-dimethylpiperidine hydrochloric acid salt (38646-68-3) + chloroacetyl chloride (79-04-9) → 2-chloro-1-(4,4-dimethylpiperidin-1-yl)-ethanone (158890-30-3)

Guidance literature:

With sodium hydrogencarbonate; In water; ethyl acetate; at 20 ℃; for 1.5h;

Reference yield: 38.0%

→ 2-chloro-1-(4,4-dimethylpiperidin-1-yl)-ethanone (158890-30-3)

Guidance literature:

Reference yield:

3,3-dimethyl glutarimide (1123-40-6) → 2-chloro-1-(4,4-dimethylpiperidin-1-yl)-ethanone (158890-30-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C / Heating / reflux

1.3: 0.01 h

2.1: sodium hydrogencarbonate / water; ethyl acetate / 1.5 h / 20 °C

With lithium aluminium tetrahydride; sodium hydrogencarbonate; In tetrahydrofuran; water; ethyl acetate;

upstream raw materials:

4,4-dimethylpiperidine hydrochloric acid salt

chloroacetyl chloride

3,3-dimethyl glutarimide

Downstream raw materials:

C₁₆H₂₂N₂O₅