Spiro[1,2-benzisoxazole-7(4H),4′(5′H)-benzo[b]thiophene]-3′-carbonitrile, 2′-...
C24H27N7OS
2937344-16-4 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  33 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.2772 1.4068 0.0 0
M  V30 2 N 3.9037 0.0000 0.0 0
M  V30 3 N 0.0000 2.1035 0.0 0
M  V30 4 C 15.5396 1.9597 0.0 0
M  V30 5 C 4.9272 4.4676 0.0 0 CFG=1
M  V30 6 C 3.4209 4.1475 0.0 0
M  V30 7 C 6.4336 4.7878 0.0 0
M  V30 8 C 4.4513 3.0031 0.0 0
M  V30 9 C 5.4031 5.9324 0.0 0
M  V30 10 C 2.3904 5.2919 0.0 0
M  V30 11 C 2.6509 2.8138 0.0 0
M  V30 12 C 7.4641 3.6434 0.0 0
M  V30 13 O 7.2037 6.1215 0.0 0
M  V30 14 C 5.4817 1.8585 0.0 0
M  V30 15 C 4.3726 7.0768 0.0 0
M  V30 16 S 0.9835 4.6655 0.0 0
M  V30 17 C 2.8663 6.7566 0.0 0
M  V30 18 C 1.1444 3.1340 0.0 0
M  V30 19 C 8.8711 4.2697 0.0 0
M  V30 20 C 6.9882 2.1787 0.0 0
M  V30 21 N 8.7100 5.8013 0.0 0
M  V30 22 C 10.2047 3.4997 0.0 0
M  V30 23 N 11.5384 4.2697 0.0 0
M  V30 24 C 10.2047 1.9597 0.0 0
M  V30 25 C 12.8721 3.4997 0.0 0
M  V30 26 C 11.5384 1.1897 0.0 0
M  V30 27 N 12.8721 1.9597 0.0 0
M  V30 28 N 14.2059 4.2697 0.0 0
M  V30 29 C 15.5396 3.4997 0.0 0 CFG=1
M  V30 30 C 14.2059 5.8098 0.0 0
M  V30 31 C 16.8732 4.2697 0.0 0
M  V30 32 C 15.5396 6.5798 0.0 0
M  V30 33 N 16.8732 5.8098 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 1 11
M  V30 3 1 3 18
M  V30 4 1 29 4 CFG=3
M  V30 5 1 5 6
M  V30 6 1 5 7 CFG=3
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 14 20
M  V30 22 1 15 17
M  V30 23 1 16 18
M  V30 24 2 19 21
M  V30 25 1 19 22
M  V30 26 2 22 23
M  V30 27 1 22 24
M  V30 28 1 23 25
M  V30 29 2 24 26
M  V30 30 2 25 27
M  V30 31 1 25 28
M  V30 32 1 26 27
M  V30 33 1 28 29
M  V30 34 1 28 30
M  V30 35 1 29 31
M  V30 36 1 30 32
M  V30 37 1 31 33
M  V30 38 1 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2937344-16-4

> <cas.index.name>
Spiro[1,2-benzisoxazole-7(4H),4′(5′H)-benzo[b]thiophene]-3′-carbonitrile, 2′-amino-5,6,6′,7′-tetrahydro-3-[2-[(2S)-2-methyl-1-piperazinyl]-4-pyrimidinyl]-, (4′S)-

> <molecular.formula>
C24H27N7OS

> <molecular.weight>
461.58

> <boiling.point.predicted>
774.2±70.0 °C    Press: 760 Torr

> <density.predicted>
1.41±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
8.62±0.40    Most Basic Temp: 25 °C

$$$$
