Rupatadine
C26H26ClN3
158876-82-5 Copyright (C) 2025 ACS
 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.5483    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    7.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3287    7.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    4.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    5.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    6.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    2.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    7.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    4.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    7.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    6.8484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3276    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6612    7.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3276    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6612    4.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <cas.rn>
158876-82-5

> <cas.index.name>
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-

> <molecular.formula>
C26H26ClN3

> <molecular.weight>
415.96

> <melting.point.experimental>
136-137 °C    Solvent: Toluene

> <boiling.point.predicted>
586.399±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.233±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
6.951±0.20    Most Basic Temp: 25 °C

$$$$
