Ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate

Base Information

• Chemical Name: Ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate
• CAS No.: 352018-90-7
• Molecular Formula: C15H18 N2 O2
• Molecular Weight: 258.32
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID10381478
• Nikkaji Number: J3.015.796F
• Wikidata: Q82172328
• Mol file: 352018-90-7.mol

Synonyms:352018-90-7;ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate;Ethyl 1-(4-cyanophenyl)-4-piperidinecarboxylate;SCHEMBL2654128;DTXSID10381478;LIWHXOHASZYDEM-UHFFFAOYSA-N;CPA01890;CCG-46111;MFCD03086198;AKOS005069521;SDCCGMLS-0066156.P001;4-(4-ethoxycarbonyl-piperidino)-benzonitrile;CS-0323394;FT-0625823;Ethyl 1-(4-cyanophenyl)-piperidine-4-carboxylate;11T-0236;SR-01000635829-1;1-(4-Cyanophenyl)piperidine-4-carboxylic acid ethyl ester

Chemical Property of Ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate

Chemical Property:

• Vapor Pressure: 4.13E-07mmHg at 25°C
• Melting Point: 67oC
• Boiling Point: 415.4oC at 760 mmHg
• PKA: 1.46±0.20(Predicted)
• Flash Point: 205oC
• PSA: 53.33000
• Density: 1.16g/cm3
• LogP: 2.40278
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 258.136827821
• Heavy Atom Count: 19
• Complexity: 344

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn:Harmful
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1CCN(CC1)C2=CC=C(C=C2)C#N

Technology Process of Ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate

There total 3 articles about Ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate 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: 98.0%

4-carbethoxypiperidine (1126-09-6) + 4-fluorobenzonitrile (1194-02-1,143234-87-1) → 1-(4-cyanophenyl)-piperidine-4-carboxylic acid ethyl ester (352018-90-7)

Guidance literature:

In acetonitrile; for 176h; Heating / reflux;

Reference yield: 64.0%

4-carbethoxypiperidine (1126-09-6) + 4-cyanocyclohexanone (34916-10-4) → 1-(4-cyanophenyl)-piperidine-4-carboxylic acid ethyl ester (352018-90-7)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; tert-butylammonium hexafluorophosphate(V); acetic acid; In acetonitrile; at 60 ℃; for 20h; Electrochemical reaction; Schlenk technique;

DOI:10.1021/acs.orglett.1c04129

Reference yield:

→ 1-(4-cyanophenyl)-piperidine-4-carboxylic acid ethyl ester (352018-90-7)

Guidance literature:

upstream raw materials:

4-carbethoxypiperidine

4-fluorobenzonitrile

4-cyanocyclohexanone

Downstream raw materials:

C₁₅H₂₂N₂O₂

1-(4-cyanophenyl)piperidine-4-carboxylic acid

Refernces

• 1、 Tao, Shao-Kun,Chen, Shan-Yong,Feng, Mei-Lin,Xu, Jia-Qi,Yuan, Mao-Lin,Fu, Hai-Yan,Li, Rui-Xiang,Chen, Hua,Zheng, Xue-Li,Yu, Xiao-Qi. "Electrochemical Cross-Dehydrogenative Aromatization Protocol for the Synthesis of Aromatic Amines". supporting information. p. 1011 - 1016. Retrieved 2022/02/05.
• 2、 -. "1, 4-DISUBSTITUTED PIPERIDINES AS VASOPRESSIN RECEPTOR VIA ANTAGONISTS". Page/Page column 40; 43. . Retrieved 2010/09/17.