(-)-(S)-Bay K 8644
C16H15F3N2O4
98625-26-4 Copyright (C) 2023 ACS
 25 26  0  0  1  0  0  0  0  0999 V2000
    7.0694    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    4.6200    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
    0.4010    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    2.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.9101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    3.9783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7357    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  6  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <cas.rn>
98625-26-4

> <cas.index.name>
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, methyl ester, (4S)-

> <molecular.formula>
C16H15F3N2O4

> <molecular.weight>
356.30

> <boiling.point.predicted>
429.2±45.0 °C    Press: 760 Torr

> <density.predicted>
1.37±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
-3.43±0.70    Most Basic Temp: 25 °C

$$$$
