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

Base Information

• Chemical Name: (3-Methoxyphenyl)(piperazin-1-yl)methanone
• CAS No.: 100939-89-7
• Molecular Formula: C12H16 N2 O2
• Molecular Weight: 220.271
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID10395212
• Nikkaji Number: J1.298.402B
• Wikidata: Q82195147
• ChEMBL ID: CHEMBL348139
• Mol file: 100939-89-7.mol

Synonyms:100939-89-7;(3-methoxyphenyl)(piperazin-1-yl)methanone;1-(3-methoxybenzoyl)piperazine;3-(Piperazinocarbonyl)anisole;(3-Methoxy-phenyl)-piperazin-1-yl-methanone;(3-methoxyphenyl)-piperazin-1-ylmethanone;(3-METHOXYPHENYL)PIPERAZIN-1-YL-METHANONE;CHEMBL348139;(3-Methoxyphenyl)(1-piperazinyl)methanone;Oprea1_593117;Oprea1_602654;SCHEMBL3846426;N-(3-methoxybenzoyl)-piperazine;DTXSID10395212;IPZDOXRVWBCKCE-UHFFFAOYSA-N;AB2891;BDBM50226217;GS3247;MFCD01829255;STL183858;AKOS000124746;SB30093;AS-44667;FT-0681600;EN300-57642

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

Chemical Property:

• Vapor Pressure: 2.14E-06mmHg at 25°C
• Refractive Index: 1.546
• Boiling Point: 393.4°Cat760mmHg
• PKA: 8.48±0.10(Predicted)
• Flash Point: 191.7°C
• PSA: 41.57000
• Density: 1.132g/cm³
• LogP: 1.00730
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 220.121177757
• Heavy Atom Count: 16
• Complexity: 239

Purity/Quality:

98%min ^*data from raw suppliers

(3-Methoxyphenyl)(piperazin-1-yl)methanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC(=C1)C(=O)N2CCNCC2

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

There total 10 articles about (3-Methoxyphenyl)(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:

N-(3-methoxybenzoyl)imidazole (75560-62-2) + piperazine dihydrochloride (142-64-3,8006-71-1) → (3-methoxyphenyl)(piperazin-1-yl)methanone (100939-89-7)

Guidance literature:

With piperazine; sodium chloride; In tetrahydrofuran; water; at 20 ℃; for 5h;

Reference yield:

1-phenylmethylpiperazine (2759-28-6) + m-anisoyl chloride (1711-05-3) + 1-benzyl-4-(3-methoxybenzoyl)-piperazine → (3-methoxyphenyl)(piperazin-1-yl)methanone (100939-89-7)

Guidance literature:

With triethylamine; Pd-C; In dichloromethane;

Reference yield:

piperazine (110-85-0) + piperazine dihydrochloride (142-64-3,8006-71-1) + 3-Methoxybenzoic acid (586-38-9) → (3-methoxyphenyl)(piperazin-1-yl)methanone (100939-89-7)

Guidance literature:

3-Methoxybenzoic acid; With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20 ℃; for 0.5h;

piperazine; piperazine dihydrochloride; With sodium chloride; In tetrahydrofuran; water; at 20 ℃; for 5h;

DOI:10.1016/j.ejmech.2015.07.015

upstream raw materials:

piperazine

m-anisoyl chloride

3-Methoxybenzoic acid

1-phenylmethylpiperazine

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". . p. 1000 - 1005. Retrieved 2020/03/23.
• 2、 Pan, Xiaoyan,Dong, Jinyun,Shi, Yaling,Shao, Ruili,Wei, Fen,Wang, Jinfeng,Zhang, Jie. "Discovery of novel Bcr-Abl inhibitors with diacylated piperazine as the flexible linker". . p. 7050 - 7066. Retrieved 2015/06/25.