Dehydroaripiprazole
C23H25Cl2N3O2
129722-25-4 Copyright (C) 2024 ACS
 30 33  0  0  0  0  0  0  0  0999 V2000
   14.6708    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    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
   22.6730    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 N   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
    2.6673    3.0801    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
    1.3337    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <cas.rn>
129722-25-4

> <cas.index.name>
2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-

> <molecular.formula>
C23H25Cl2N3O2

> <molecular.weight>
446.37

> <boiling.point.predicted>
654.375±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.282±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
11.221±0.70    Most Acidic Temp: 25 °C

$$$$
