1-Benzyl-4-methylpiperidin-3-one

Base Information

• Chemical Name: 1-Benzyl-4-methylpiperidin-3-one
• CAS No.: 32018-96-5
• Molecular Formula: C13H17NO
• Molecular Weight: 203.284
• Hs Code.: 2933399090
• European Community (EC) Number: 815-984-4
• DSSTox Substance ID: DTXSID00477278
• Mol file: 32018-96-5.mol

Synonyms:1-benzyl-4-methylpiperidin-3-one;32018-96-5;1-Benzyl-4-methyl-piperidin-3-one;4-METHYL-1-(PHENYLMETHYL)-3-PIPERIDINONE;MFCD16619159;3-Piperidinone, 4-methyl-1-(phenylmethyl)-;SCHEMBL1105751;AMY4191;DTXSID00477278;BSBVJNUGGBQEPO-UHFFFAOYSA-N;1-Benzyl-4-methyl-3-piperidinone;1-Benzyl 4-methyl-piperidin-3-one;AKOS007930647;SB36567;AC-27439;AS-61188;A5763;CS-0006817;FT-0720137;EN300-78889;2-([(4-CHLOROPHENYL)SULFONYL]AMINO)ACETICACID;1-Benzyl-4-methylpiperidin-3-one

Chemical Property of 1-Benzyl-4-methylpiperidin-3-one

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Boiling Point: 302.9°C at 760 mmHg
• PKA: 6.13±0.40(Predicted)
• Flash Point: 128.085°C
• PSA: 20.31000
• Density: 1.057
• LogP: 2.03540
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.131014166
• Heavy Atom Count: 15
• Complexity: 221

Purity/Quality:

98% ^*data from raw suppliers

1-Benzyl-4-methylpiperidin-3-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCN(CC1=O)CC2=CC=CC=C2
• Uses: 1-Benzyl-4-methylpiperidin-3-one is an intermediate used to prepare pyrrolo[2,3-d]pyrimidine compds. as inhibitors of protein kinases.

Technology Process of 1-Benzyl-4-methylpiperidin-3-one

There total 29 articles about 1-Benzyl-4-methylpiperidin-3-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: 97.23%

4-methylpiperidin-3-one hydrochloride (1408076-42-5) + benzyl chloride (100-44-7) → 1-benzyl-4-methyl-piperidin-3-one (32018-96-5)

Guidance literature:

4-methylpiperidin-3-one hydrochloride; With sodium hydroxide; In water; toluene; at 0 - 5 ℃; for 2h;

benzyl chloride; In water; toluene; for 6.5h; Reagent/catalyst; Reflux;

Reference yield: 97.0%

4-methylpiperidin-3-one + benzyl bromide (100-39-0) → 1-benzyl-4-methyl-piperidin-3-one (32018-96-5)

Guidance literature:

4-methylpiperidin-3-one; With methanol; potassium hydroxide; at 0 - 5 ℃; for 2h;

benzyl bromide; In methanol; for 6h; Reflux;

Reference yield: 95.5%

C14H17N3 → 1-benzyl-4-methyl-piperidin-3-one (32018-96-5)

Guidance literature:

C₁₄H₁₇N₃; With sodium ethanolate; In ethanol; for 3h; Reflux;

With hydrogenchloride; In ethanol; water; for 4h; Concentration; Reagent/catalyst; Reflux;

upstream raw materials:

1-benzyl-4-methylpyridinium chloride

1-benzyl-4-methyl-1 ,2,3,6-tetrahydropyridine

N-benzyl-3-hydroxy-4-methylpiperidinium toluene-4-sulfonate

picoline

Downstream raw materials:

(1-benzyl-4-methyl-piperidin-3-yl)-methyl-amine

(3R,4R)-methyl-(4-methyl-piperidin-3-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

tasocitinib

Tofacitinib citrate

Refernces

• 1、 -. "Preparation methods of tofacitinib citrate intermediate and tofacitinib citrate". . . Retrieved 2020/01/25.
• 2、 -. "4-methylpiperidine-3-ketone and simple preparation method of 4-methylpiperidine-3-ketone derivative". Paragraph 0101-0104. . Retrieved 2019/11/04.