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Substance Name: 1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, propanoate (ester), (Z)-2-butenedioate (1:2)
RN: 30319-78-9
InChIKey: DJSVAHRSEXYINE-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H32-N2-O2-S2.2C4-H4-O4

Molecular Weight

  • 688.815
 
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Names and Synonyms

  • 1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, propanoate (ester), (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 30319-78-9

System Generated Number

  • 0030319789

Molecular Formulas

Molecular Formula

  • C25-H32-N2-O2-S2.2C4-H4-O4

Molecular Formula Fragments

  • C25-H32-N2-O2-S2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C25H32N2O2S2.2C4H4O4/c1-3-25(28)29-16-6-11-26-12-14-27(15-13-26)22-17-19-7-4-5-8-23(19)31-24-10-9-20(30-2)18-21(22)24;2*5-3(6)1-2-4(7)8/h4-5,7-10,18,22H,3,6,11-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

DJSVAHRSEXYINE-LVEZLNDCSA-N

Smiles

C(\C=C\C(=O)O)(=O)O.C(CC)(=O)OCCCN1CCN(CC1)[C@@H]1Cc2c(Sc3c1cc(cc3)SC)cccc2.C(\C=C\C(O)=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 264mg/kg (264mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 36, Pg. 2226, 1971.