Cetirizine
C21H25ClN2O3
83881-51-0 Copyright (C) 2024 ACS
 27 29  0  0  0  0  0  0  0  0999 V2000
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
83881-51-0

> <cas.index.name>
Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-

> <molecular.formula>
C21H25ClN2O3

> <molecular.weight>
388.89

> <melting.point.experimental>
112.5 °C

> <boiling.point.predicted>
542.082±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.238±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.274±0.10    Most Acidic Temp: 25 °C

$$$$
