7-[(4-Chlorophenyl)methyl]-3,7-dihydro-1-(3-hydroxypropyl)-3-methyl-8-[3-(tri...
C23H20ClF3N4O5
1628287-16-0 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 8.8994 8.0453 0.0 0
M  V30 2 O 12.1736 8.4148 0.0 0
M  V30 3 O 6.9300 5.3347 0.0 0
M  V30 4 C 12.1736 2.2547 0.0 0
M  V30 5 C 14.8409 6.8747 0.0 0
M  V30 6 C 16.1745 6.1047 0.0 0
M  V30 7 C 17.5083 6.8747 0.0 0
M  V30 8 O 18.8420 6.1047 0.0 0
M  V30 9 O 14.8409 3.7947 0.0 0
M  V30 10 O 2.3100 2.6673 0.0 0
M  V30 11 C 1.5400 1.3336 0.0 0
M  V30 12 F 2.3100 0.0000 0.0 0
M  V30 13 F 0.7700 0.0000 0.0 0
M  V30 14 F 0.0000 1.3336 0.0 0
M  V30 15 Cl 2.8740 9.3260 0.0 0
M  V30 16 C 10.8398 6.1047 0.0 0
M  V30 17 N 9.3753 6.5806 0.0 0
M  V30 18 C 10.8398 4.5647 0.0 0
M  V30 19 C 12.1736 6.8747 0.0 0
M  V30 20 C 8.4700 5.3347 0.0 0
M  V30 21 N 9.3753 4.0889 0.0 0
M  V30 22 N 12.1736 3.7947 0.0 0
M  V30 23 N 13.5073 6.1047 0.0 0
M  V30 24 C 13.5073 4.5647 0.0 0
M  V30 25 C 7.3930 8.3655 0.0 0
M  V30 26 C 6.3625 7.2209 0.0 0
M  V30 27 C 6.9171 9.8300 0.0 0
M  V30 28 C 4.8561 7.5411 0.0 0
M  V30 29 C 5.4108 10.1502 0.0 0
M  V30 30 C 4.3802 9.0058 0.0 0
M  V30 31 C 6.1600 4.0009 0.0 0
M  V30 32 C 4.6200 4.0009 0.0 0
M  V30 33 C 6.9300 2.6673 0.0 0
M  V30 34 C 3.8500 2.6673 0.0 0
M  V30 35 C 6.1600 1.3336 0.0 0
M  V30 36 C 4.6200 1.3336 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 17
M  V30 2 1 1 25
M  V30 3 2 2 19
M  V30 4 1 3 20
M  V30 5 1 3 31
M  V30 6 1 4 22
M  V30 7 1 5 6
M  V30 8 1 5 23
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 2 9 24
M  V30 12 1 10 11
M  V30 13 1 10 34
M  V30 14 1 11 12
M  V30 15 1 11 13
M  V30 16 1 11 14
M  V30 17 1 15 30
M  V30 18 1 16 17
M  V30 19 2 16 18
M  V30 20 1 16 19
M  V30 21 1 17 20
M  V30 22 1 18 21
M  V30 23 1 18 22
M  V30 24 1 19 23
M  V30 25 2 20 21
M  V30 26 1 22 24
M  V30 27 1 23 24
M  V30 28 2 25 26
M  V30 29 1 25 27
M  V30 30 1 26 28
M  V30 31 2 27 29
M  V30 32 2 28 30
M  V30 33 1 29 30
M  V30 34 2 31 32
M  V30 35 1 31 33
M  V30 36 1 32 34
M  V30 37 2 33 35
M  V30 38 2 34 36
M  V30 39 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
1628287-16-0

> <cas.index.name>
1H-Purine-2,6-dione, 7-[(4-chlorophenyl)methyl]-3,7-dihydro-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-

> <molecular.formula>
C23H20ClF3N4O5

> <molecular.weight>
524.88

> <melting.point.experimental>
120-121 °C

> <boiling.point.predicted>
666.9±65.0 °C    Press: 760 Torr

> <density.predicted>
1.48±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
14.85±0.10    Most Acidic Temp: 25 °C

$$$$
