(3-Chlorophenyl)(piperazin-1-yl)methanone

Base Information

• Chemical Name: (3-Chlorophenyl)(piperazin-1-yl)methanone
• CAS No.: 100939-90-0
• Molecular Formula: C11H13ClN2O
• Molecular Weight: 224.69
• Hs Code.: 2933599090
• European Community (EC) Number: 832-580-3
• DSSTox Substance ID: DTXSID70360082
• Nikkaji Number: J1.298.398K
• Wikidata: Q82141625
• ChEMBL ID: CHEMBL160911
• Mol file: 100939-90-0.mol

Synonyms:100939-90-0;(3-chlorophenyl)(piperazin-1-yl)methanone;1-(3-chlorobenzoyl)piperazine;(3-Chlorophenyl)(1-piperazinyl)methanone;(3-chlorophenyl)-piperazin-1-ylmethanone;(3-Chloro-phenyl)-piperazin-1-yl-methanone;1-(3-Chlorobenzoyl)-piperazine;CHEMBL160911;1216699-97-6;Piperazine, 1-(3-chlorobenzoyl)-;MFCD02256019;BAS 04443403;1-[(3-chlorophenyl)carbonyl]piperazine;D02AVN;TimTec1_008470;4-(3-chlorobenzoyl)piperazine;SCHEMBL2733887;DTXSID70360082;HMS1558E07;BDBM50226219;GS3257;STK312567;AKOS000134418;FS-1904;FT-0681602;EN300-57532;METHANONE,(3-CHLOROPHENYL)-1-PIPERAZINYL-

Chemical Property of (3-Chlorophenyl)(piperazin-1-yl)methanone

Chemical Property:

• Vapor Pressure: 3.77E-06mmHg at 25°C
• Melting Point: 103-104°C
• Refractive Index: 1.57
• Boiling Point: 385.6 °C at 760 mmHg
• PKA: 8.32±0.10(Predicted)
• Flash Point: 187 °C
• PSA: 32.34000
• Density: 1.231 g/cm³
• LogP: 1.65210
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 224.0716407
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

98%min ^*data from raw suppliers

1-(3-Chlorobenzoyl)piperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (3-Chlorophenyl)(piperazin-1-yl)methanone

There total 6 articles about (3-Chlorophenyl)(piperazin-1-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: 65.0%

piperazine (110-85-0) + m-Chlorobenzoyl chloride (618-46-2) → (3-chlorophenyl)(piperazin-1-yl)methanone (100939-90-0)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1021/acs.jmedchem.7b00189

Reference yield:

piperazine (110-85-0) + 4-nitrophenyl 3-chlorobenzoate (37156-42-6) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + (3-chlorophenyl)(piperazin-1-yl)methanone (100939-90-0)

Guidance literature:

With hydrogenchloride; In dimethyl sulfoxide; acetonitrile; at 25 ℃; Kinetics;

DOI:10.1021/jo000482x

Reference yield:

piperazine (110-85-0) + C13H8ClNO3S (1346749-76-5) → (3-chlorophenyl)(piperazin-1-yl)methanone (100939-90-0) + para-nitrobenzenethiol (1849-36-1)

Guidance literature:

In water; dimethyl sulfoxide; at 25 ℃; Time; Kinetics;

DOI:10.5012/bkcs.2011.32.4.1153

upstream raw materials:

piperazine

4-nitrophenyl 3-chlorobenzoate

m-Chlorobenzoyl chloride

3-chlorobenzoate

Downstream raw materials:

2-[4-(3-chlorobenzoyl)-1-piperazinomethyl]-3,5,6-trimethylpyrazine

Refernces

• 1、 Mancuso, Francesca,Di Fiore, Anna,De Luca, Laura,Angeli, Andrea,Monti, Simona M.,De Simone, Giuseppina,Supuran, Claudiu T.,Gitto, Rosaria. "Looking toward the Rim of the Active Site Cavity of Druggable Human Carbonic Anhydrase Isoforms". supporting information. p. 1000 - 1005. Retrieved 2020/03/23.
• 2、 -. "CARBAMATE COMPOUNDS AND OF MAKING AND USING SAME". . . Retrieved 2013/10/08.