1-Methyl-3-phenylpiperidin-4-one

Base Information

• Chemical Name: 1-Methyl-3-phenylpiperidin-4-one
• CAS No.: 3881-28-5
• Molecular Formula: C12H15NO
• Molecular Weight: 189.2536
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID40509885
• Mol file: 3881-28-5.mol

Synonyms:1-METHYL-3-PHENYLPIPERIDIN-4-ONE;3881-28-5;methyl-3-phenyl-4-piperidone;SCHEMBL10814246;1-methyl-3-phenyl-4-piperidone;DTXSID40509885;SJMPVSIWZXUUET-UHFFFAOYSA-N;CS-M0247;AKOS016007161;SB42654;CS-14226;FT-0711506

Chemical Property of 1-Methyl-3-phenylpiperidin-4-one

Chemical Property:

• Melting Point: 28℃
• Refractive Index: 1.544 (589.3 nm 20℃)
• Boiling Point: 318.7 °C at 760 mmHg
• Flash Point: 137.2 °C
• PSA: 20.31000
• Density: 1.062 g/cm³
• LogP: 1.61270
• Storage Temp.: Refrigerator, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.115364102
• Heavy Atom Count: 14
• Complexity: 208

Purity/Quality:

99.3% ^*data from raw suppliers

1-Methyl-3-phenylpiperidin-4-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCC(=O)C(C1)C2=CC=CC=C2
• Uses: 1-Methyl-3-phenylpiperidin-4-one is an intermediate in the synthesis of Setiptiline-d3 (S280802), a labelled version of Setiptiline. Setiptiline is a tetracyclic antidepressant and it acts as a noradrenergic and specific serotonergic antidepressant (NaSSA).

Technology Process of 1-Methyl-3-phenylpiperidin-4-one

There total 6 articles about 1-Methyl-3-phenylpiperidin-4-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:

3-[(2-ethoxycarbonyl-ethyl)-methyl-amino]-2-phenyl-propionic acid methyl ester → 1-Methyl-3-phenylpiperidin-4-one (3881-28-5)

Guidance literature:

3-[(2-ethoxycarbonyl-ethyl)-methyl-amino]-2-phenyl-propionic acid methyl ester; With sodium hydride;

With hydrogenchloride;

Reference yield:

2-phenyl-acrylic acid methyl ester (1865-29-8) → 1-Methyl-3-phenylpiperidin-4-one (3881-28-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: NaH

1.2: HCl

With sodium hydride;

Reference yield:

benzeneacetic acid methyl ester (101-41-7) → 1-Methyl-3-phenylpiperidin-4-one (3881-28-5)

Guidance literature:

Multi-step reaction with 3 steps

1.1: K₂CO₃; (Bu)4NI

2.1: NaH

2.2: HCl

With tetra-(n-butyl)ammonium iodide; sodium hydride; potassium carbonate;

upstream raw materials:

diphenylmagnesium

4-(3-chloro-1,2,3,6-tetrahydro-1-methyl-4-pyridyl)-morpholine

2-phenyl-acrylic acid methyl ester

benzeneacetic acid methyl ester

Downstream raw materials:

trans 1-methyl-3-phenyl-4-piperidinol