Deacetyldiltiazem

Molecule SVG Image

Properties Simple | Detailed

Formula C20H24N2O3S
IUPAC Name (2s,3s)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
Molecular Mass 372.481 g·mol−1
Heat of Formation -313.7 ± 16.7 kJ·mol−1
Dipole Moment 2.93 ± 1.08 D
Volume 443.75 Å 3
Surface Area 370.01 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s)-5-(2-dimethylaminoethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
  • (2s-cis)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one
CAS Number(s)
  • 42399-40-6
InChIKey NZHUXMZTSSZXSB-MOPGFXCFSA-N
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