Azelastine
C22H24ClN3O
58581-89-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.3337 6.1601 0.0 0
M  V30 2 O 6.6685 9.2402 0.0 0
M  V30 3 Cl 1.3337 0.0000 0.0 0
M  V30 4 C 11.5108 5.0251 0.0 0
M  V30 5 C 2.6673 8.4702 0.0 0
M  V30 6 C 2.6673 6.9301 0.0 0
M  V30 7 C 4.0010 9.2402 0.0 0
M  V30 8 C 1.3337 9.2402 0.0 0
M  V30 9 N 4.0010 6.1601 0.0 0
M  V30 10 C 5.3348 8.4702 0.0 0
M  V30 11 C 4.0010 10.7802 0.0 0
M  V30 12 C 1.3337 10.7802 0.0 0
M  V30 13 N 5.3348 6.9301 0.0 0
M  V30 14 C 2.6673 11.5502 0.0 0
M  V30 15 C 1.3337 4.6201 0.0 0
M  V30 16 C 0.0000 3.8501 0.0 0
M  V30 17 C 2.6673 3.8501 0.0 0
M  V30 18 C 0.0000 2.3100 0.0 0
M  V30 19 C 2.6673 2.3100 0.0 0
M  V30 20 C 1.3337 1.5400 0.0 0
M  V30 21 C 6.6685 6.1601 0.0 0
M  V30 22 C 6.5535 4.6244 0.0 0
M  V30 23 C 7.9409 7.0276 0.0 0
M  V30 24 C 7.6823 3.5769 0.0 0
M  V30 25 C 9.4125 6.5738 0.0 0
M  V30 26 C 9.2051 3.8065 0.0 0
M  V30 27 N 9.9751 5.1402 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 15
M  V30 3 2 2 10
M  V30 4 1 3 20
M  V30 5 1 4 27
M  V30 6 1 5 6
M  V30 7 1 5 7
M  V30 8 2 5 8
M  V30 9 2 6 9
M  V30 10 1 7 10
M  V30 11 2 7 11
M  V30 12 1 8 12
M  V30 13 1 9 13
M  V30 14 1 10 13
M  V30 15 1 11 14
M  V30 16 2 12 14
M  V30 17 1 13 21
M  V30 18 2 15 16
M  V30 19 1 15 17
M  V30 20 1 16 18
M  V30 21 2 17 19
M  V30 22 2 18 20
M  V30 23 1 19 20
M  V30 24 1 21 22
M  V30 25 1 21 23
M  V30 26 1 22 24
M  V30 27 1 23 25
M  V30 28 1 24 26
M  V30 29 1 25 27
M  V30 30 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
58581-89-8

> <cas.index.name>
1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-

> <molecular.formula>
C22H24ClN3O

> <molecular.weight>
381.90

> <boiling.point.predicted>
533.9±60.0 °C    Press: 760 Torr

> <density.predicted>
1.25±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
9.16±0.40    Most Basic Temp: 25 °C

$$$$
