Piperazin-1-yl(pyridin-4-yl)methanone

Base Information

• Chemical Name: Piperazin-1-yl(pyridin-4-yl)methanone
• CAS No.: 39640-04-5
• Molecular Formula: C10H13 N3 O
• Molecular Weight: 191.233
• Hs Code.: 2933990090
• European Community (EC) Number: 675-487-1
• Nikkaji Number: J1.894.800A
• Mol file: 39640-04-5.mol

Synonyms:39640-04-5;piperazin-1-yl(pyridin-4-yl)methanone;1-isonicotinoylpiperazine;1-(pyridine-4-carbonyl)piperazine;Piperazin-1-yl-pyridin-4-yl-methanone;(piperazin-1-yl)(pyridin-4-yl) methanone;Cambridge id 5864821;SCHEMBL5273;Oprea1_532246;1-(4-pyridinecarbonyl)piperazine;1-(4-pyridinylcarbonyl)piperazine;YLYAETTZHAUHNX-UHFFFAOYSA-N;Piperazin-1-ylpyridin-4-ylmethanone;GS3512;STK500878;AKOS000264122;(Piperazin-1-yl)(pyridin-4-yl)methanone;BB 0259564;FT-0681597;EN300-34607;piperazin-1-yl-pyridin-4-yl-methanone, AldrichCPR;2-Methyl-4,5,6,7-tetrahydrobenzofuran-3-carboxylicacid

Chemical Property of Piperazin-1-yl(pyridin-4-yl)methanone

Chemical Property:

• Vapor Pressure: 1.23E-05mmHg at 25°C
• Boiling Point: 369°Cat760mmHg
• Flash Point: 176.9°C
• PSA: 45.23000
• Density: 1.167g/cm³
• LogP: 0.39370
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.105862047
• Heavy Atom Count: 14
• Complexity: 196

Purity/Quality:

98%min ^*data from raw suppliers

1-Isonicotinoylpiperazine DiHCl ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C(=O)C2=CC=NC=C2

Technology Process of Piperazin-1-yl(pyridin-4-yl)methanone

There total 6 articles about Piperazin-1-yl(pyridin-4-yl)methanone 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:

tert-butyl 4-(pyridin-4-ylcarbonyl)piperazine-1-carboxylate (163838-89-9) → piperazin-1-yl(pyridin-4-yl)methanone (39640-04-5)

Guidance literature:

With trifluoroacetic acid; In chloroform; water; at 20 ℃; for 2h;

DOI:10.1021/acs.jmedchem.7b01070

Reference yield:

pyridine-4-carboxylic acid (55-22-1) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → piperazin-1-yl(pyridin-4-yl)methanone (39640-04-5)

Guidance literature:

pyridine-4-carboxylic acid; 1-t-Butoxycarbonylpiperazine; With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In acetonitrile; at 20 ℃; for 0.5h;

With hydrogenchloride; In 1,4-dioxane; for 0.5h;

Reference yield:

pyridine-4-carboxylic acid (55-22-1) → piperazin-1-yl(pyridin-4-yl)methanone (39640-04-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / acetonitrile / 16 h

2: N-ethyl-N,N-diisopropylamine / acetonitrile / 4 h / 20 °C

3: trifluoroacetic acid / water; chloroform / 2 h / 20 °C

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; In chloroform; water; acetonitrile;

DOI:10.1021/acs.jmedchem.7b01070

upstream raw materials:

tert-butyl 4-(pyridin-4-ylcarbonyl)piperazine-1-carboxylate

pyridine-4-carboxylic acid

isonicotinic acid N-hydroxysuccinimidyl ester

1-t-Butoxycarbonylpiperazine

Refernces

• 1、 -. "KINASE INHIBITORS FOR THE TREATMENT OF CENTRAL AND PERIPHERAL NERVOUS SYSTEM DISORDERS". Paragraph 00119. . Retrieved 2019/05/22.
• 2、 Akbar, Abdullah,McNeil, Nicole M. R.,Albert, Marie R.,Ta, Viviane,Adhikary, Gautam,Bourgeois, Karine,Eckert, Richard L.,Keillor, Jeffrey W.. "Structure-Activity Relationships of Potent, Targeted Covalent Inhibitors That Abolish Both the Transamidation and GTP Binding Activities of Human Tissue Transglutaminase". . p. 7910 - 7927. Retrieved 2017/10/06.