Labetalol
C19H24N2O3
36894-69-6 Copyright (C) 2024 ACS
 24 25  0  0  0  0  0  0  0  0999 V2000
    6.6687    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <cas.rn>
36894-69-6

> <cas.index.name>
Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-

> <molecular.formula>
C19H24N2O3

> <molecular.weight>
328.41

> <melting.point.experimental>
188 °C

> <boiling.point.predicted>
552.686±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.201±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.205±0.31    Most Acidic Temp: 25 °C

$$$$
