Ritanserin
C27H25F2N3OS
87051-43-2 Copyright (C) 2025 ACS
 34 38  0  0  0  0  0  0  0  0999 V2000
    5.3347    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   11.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    8.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0042    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706   11.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0042   10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4689    8.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4689   11.2559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <cas.rn>
87051-43-2

> <cas.index.name>
5H-Thiazolo[3,2-a]pyrimidin-5-one, 6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-

> <molecular.formula>
C27H25F2N3OS

> <molecular.weight>
477.57

> <melting.point.experimental>
145.5 °C

> <boiling.point.predicted>
618.663±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.300±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.738±0.20    Most Basic Temp: 25 °C

$$$$
