(+)-Citalopram
C20H21FN2O
128196-01-0 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.6200 6.1263 0.0 0
M  V30 2 C 3.8500 7.4600 0.0 0
M  V30 3 C 2.3100 7.4600 0.0 0
M  V30 4 N 1.5400 8.7938 0.0 0
M  V30 5 C 0.0000 8.7938 0.0 0
M  V30 6 C 2.3100 10.1274 0.0 0
M  V30 7 C 12.2865 5.8062 0.0 0
M  V30 8 N 13.8266 5.8062 0.0 0
M  V30 9 F 5.5162 0.0000 0.0 0
M  V30 10 C 6.1601 6.1263 0.0 0 CFG=1
M  V30 11 C 7.6665 5.8062 0.0 0
M  V30 12 O 5.9991 7.6579 0.0 0
M  V30 13 C 8.4365 7.1398 0.0 0
M  V30 14 C 8.4365 4.4725 0.0 0
M  V30 15 C 7.4059 8.2844 0.0 0
M  V30 16 C 9.9765 7.1398 0.0 0
M  V30 17 C 9.9765 4.4725 0.0 0
M  V30 18 C 10.7465 5.8062 0.0 0
M  V30 19 C 5.9991 4.5948 0.0 0
M  V30 20 C 4.5923 3.9683 0.0 0
M  V30 21 C 7.2450 3.6896 0.0 0
M  V30 22 C 4.4312 2.4368 0.0 0
M  V30 23 C 7.0841 2.1580 0.0 0
M  V30 24 C 5.6771 1.5315 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 10 1 CFG=1
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 6
M  V30 7 3 7 8
M  V30 8 1 7 18
M  V30 9 1 9 24
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 19 CFG=3
M  V30 13 1 11 13
M  V30 14 2 11 14
M  V30 15 1 12 15
M  V30 16 1 13 15
M  V30 17 2 13 16
M  V30 18 1 14 17
M  V30 19 1 16 18
M  V30 20 2 17 18
M  V30 21 2 19 20
M  V30 22 1 19 21
M  V30 23 1 20 22
M  V30 24 2 21 23
M  V30 25 2 22 24
M  V30 26 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
128196-01-0

> <cas.index.name>
5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-

> <molecular.formula>
C20H21FN2O

> <molecular.weight>
324.39

> <melting.point.experimental>
144-146 °C

> <boiling.point.predicted>
428.3±45.0 °C    Press: 760 Torr

> <density.predicted>
1.18±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
9.57±0.28    Most Basic Temp: 25 °C

$$$$
