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Cetirizine Structure

Cetirizine

Chemical Properties

Melting point 110-115°C
Boiling point 542.1±45.0 °C(Predicted)
Density  1.237±0.06 g/cm3(Predicted)
storage temp.  2-8°C
solubility  insoluble in EtOH; ≥122 mg/mL in H2O; ≥19.44 mg/mL in DMSO
form  solid
pka 3.46±0.10(Predicted)
color  Off-white to light yellow
Water Solubility  101 mg/L
InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
InChIKey ZKLPARSLTMPFCP-UHFFFAOYSA-N
SMILES C(O)(=O)COCCN1CCN(C(C2=CC=C(Cl)C=C2)C2=CC=CC=C2)CC1
CAS DataBase Reference 83881-51-0(CAS DataBase Reference)
EPA Substance Registry System Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]- (83881-51-0)

Safety Information

WGK Germany  3
RTECS  AG0977500
Hazardous Substances Data 83881-51-0(Hazardous Substances Data)

Usage And Synthesis

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