Ketotifen
C19H19NOS
34580-13-7 Copyright (C) 2024 ACS
 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    5.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    7.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696    8.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    3.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712    2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112    2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3812    4.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <cas.rn>
34580-13-7

> <cas.index.name>
10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-

> <molecular.formula>
C19H19NOS

> <molecular.weight>
309.43

> <melting.point.experimental>
152-153 °C

> <boiling.point.predicted>
488.879±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.237±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.843±0.20    Most Basic Temp: 25 °C

$$$$
