1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one

Base Information

• Chemical Name: 1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
• CAS No.: 5932-27-4
• Molecular Formula: C6H8N2O2
• Molecular Weight: 140.142
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID30974745
• ChEMBL ID: CHEMBL1502508
• Mol file: 5932-27-4.mol

Synonyms:1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one;Cambridge id 5932274;Oprea1_214728;Oprea1_495194;MLS001211997;CHEMBL1502508;DTXSID30974745;HMS2828H08;AKOS000553404;SMR000516383;AB00101234-01;1-{4-[(2-chlorophenyl)methyl]piperazin-1-yl}-3-methylbutan-1-one

Chemical Property of 1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one

Chemical Property:

• Vapor Pressure: 0.00407mmHg at 25°C
• Melting Point: 158-160 °C
• Refractive Index: 1.521
• Boiling Point: 279.2 °C at 760 mmHg
• PKA: 11.04±0.10(Predicted)
• Flash Point: 122.7 °C
• PSA: 54.98000
• Density: 1.214 g/cm³
• LogP: 0.58640
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 294.1498911
• Heavy Atom Count: 20
• Complexity: 314

Purity/Quality:

98%,99%, ^*data from raw suppliers

Ethyl1H-pyrazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CC(=O)N1CCN(CC1)CC2=CC=CC=C2Cl

Technology Process of 1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one

There total 25 articles about 1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-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: 100.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + propynoic acid ethyl ester (623-47-2) → ethyl 1H-pyrazole-3-carboxylate (5932-27-4)

Guidance literature:

In diethyl ether; Ambient temperature;

DOI:10.1080/15257779908043068

Reference yield: 96.0%

ethanol (64-17-5) + 1H-pyrazole-3-carboxylic acid (1621-91-6,797027-83-9) → ethyl 1H-pyrazole-3-carboxylate (5932-27-4)

Guidance literature:

With sulfuric acid; at 80 ℃; for 2h;

DOI:10.1007/s13738-015-0797-3

Reference yield: 94.0%

propynoic acid ethyl ester (623-47-2) + diazomethyl-trimethyl-silane (18107-18-1) → ethyl 1H-pyrazole-3-carboxylate (5932-27-4)

Guidance literature:

In tetrahydrofuran; at 20 - 30 ℃; for 4h;

upstream raw materials:

diazoacetic acid ethyl ester

acetylene

ethanol

1H-pyrazole-3-carboxylic acid

Downstream raw materials:

ethyl 1-benzyl-1H-pyrazole-3-carboxylate

(1H-pyrazol-3-yl)methanol

1H-pyrazole-3-carboxamide

4-chloro-1H-pyrazole-3-carboxylic acid ethyl ester

Refernces

• 1、 Feng, Chao,Li, Xue-Jing,Zhang, Duo,Qu, Zhi-Rong,Zhao, Hong. "Two new palladium and platinum complexes with a bidentate pyrazole-based ligand: Crystal structure, fluorescence and Hirshfeld surface analysis". . p. 823 - 830. Retrieved 2016.
• 2、 -. "COMPOUNDS WITH COPPER- OR ZINC-ACTIVATED TOXICITY AGAINST MICROBIAL INFECTION". . . Retrieved 2022/02/05.
• 3、 Xie, Hongming,Lin, Xinglong,Zhang, Yingjun,Tan, Fuxing,Chi, Bo,Peng, Zhihong,Dong, Wanrong,An, Delie. "Design, synthesis and biological evaluation of ring-fused pyrazoloamino pyridine/pyrimidine derivatives as potential FAK inhibitors". supporting information. . Retrieved 2020/10/06.