4-(PIPERAZIN-1-YL)-BENZOIC ACID ETHYL ESTER Chemical Properties

Melting point:

102-105°C

Boiling point:

388.9±27.0 °C(Predicted)

Density 

1.104±0.06 g/cm3(Predicted)

storage temp. 

Storage temp. 2-8°C

solubility 

Chloroform, DMSO, Methanol

form 

Solid

pka

8.82±0.10(Predicted)

color 

Pale Yellow

InChI

InChI=1S/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3

InChIKey

OQEHTFFLOHTFSB-UHFFFAOYSA-N

SMILES

C(OCC)(=O)C1=CC=C(N2CCNCC2)C=C1

Safety Information

Hazard Codes 

Xi,Xn

Risk Statements 

22

Hazard Note 

Irritant

HS Code 

2933599590

Storage Class

11 - Combustible Solids

Hazard Classifications

Acute Tox. 4 Oral

4-(PIPERAZIN-1-YL)-BENZOIC ACID ETHYL ESTER Usage And Synthesis

Chemical Properties

Pale Yellow Solid

Uses

Intermediate in the production of ABT 737

Synthesis

Dissolve 52.3 g (0.44 mol) of sulfoxide chloride in 10 mL of chloroform in a four-necked flask equipped with a reflux condenser tube and an ice-water bath, stir mechanically, and use water to absorb the tail gas. The mixture of diethanolamine 21.5g (0.2 mol) and 15mL chloroform was slowly added dropwise, and the temperature of the reaction solution was controlled not to exceed 30 ?? during the dropwise process, and the dropwise time was 3 h. After the dropwise process was completed, the ice-water bath was withdrawn, and the reaction was carried out at room temperature for 1 h. Then the temperature was slowly increased, and the temperature was raised to 50 ?? when the solid was completely dissolved and the reaction was continued for 0.5 h. After the reaction was stopped and the reaction was cooled down to room temperature, and then the solid was filtered, and a white and yellowish green solid was obtained. Yellowish green solid, recrystallized with anhydrous ethanol, obtained white needle-like crystals. Dissolve ??,???-dichlorodiethylamine hydrochloride (12.7 g, 0.07 mol) in 55 mL of water, placed in a four-necked flask equipped with a reflux condenser tube, mechanical stirring, heating so that the solid was completely dissolved, dropwise addition of 0.07 mol of substitution of aniline, the pH was detected once every half an hour, dropwise addition of 50% aqueous sodium carbonate, so that the pH of the reaction system was maintained at 6, and the final pH no longer decreases. Stop heating, leave to cool to room temperature, filtration, the filter cake was washed twice with water and anhydrous ethanol, drying, to obtain white crystals.

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