Diltiazem
C22H26N2O4S
42399-41-7 Copyright (C) 2024 ACS
 29 31  0  0  1  0  0  0  0  0999 V2000
    8.5542    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    5.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7431    4.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7033    5.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6518    5.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7842    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1978    6.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    5.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    6.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    8.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    9.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    8.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1746    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372    3.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1348    6.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601    3.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6576    6.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2203    4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <cas.rn>
42399-41-7

> <cas.index.name>
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)-

> <molecular.formula>
C22H26N2O4S

> <molecular.weight>
414.52

> <melting.point.experimental>
212 °C (decomp)

> <boiling.point.predicted>
594.375±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.265±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.937±0.28    Most Basic Temp: 25 °C

$$$$
