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Substance Name: Dibenzo(b,f)thiepin-10(11H)-one, 6-(3-(methylamino)propoxy)-, ethanedioate, hydrate (2:1:1)
RN: 125981-97-7
InChIKey: ZYJMGIIYLJRJDT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H19-N-O2-S.1/2C2-H2-O4.1/2H2-O

Molecular Weight

  • 716.872
 
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Names and Synonyms

Synonym

  • 6-(3-Methylaminopropoxy)dibenzo(b,f)thiepin-10(11H)-one oxalate hydrate (2:1:1)

Systematic Name

  • Dibenzo(b,f)thiepin-10(11H)-one, 6-(3-(methylamino)propoxy)-, ethanedioate, hydrate (2:1:1)

Registry Numbers

CAS Registry Number

  • 125981-97-7

System Generated Number

  • 0125981977

Molecular Formulas

Molecular Formula

  • C18-H19-N-O2-S.1/2C2-H2-O4.1/2H2-O

Molecular Formula Fragments

  • C18-H19-N-O2-S
  • C2-H2-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C18H19NO2S.C2H2O4/c2*1-19-10-5-11-21-16-8-4-7-14-15(20)12-13-6-2-3-9-17(13)22-18(14)16;3-1(4)2(5)6/h2*2-4,6-9,19H,5,10-12H2,1H3;(H,3,4)(H,5,6)

InChIKey

ZYJMGIIYLJRJDT-UHFFFAOYSA-N

Smiles

CNCCCOc1cccc2c1Sc3ccccc3CC2=O.CNCCCOc1cccc2c1Sc3ccccc3CC2=O.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 63307ug/kg (63.307mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 54, Pg. 1955, 1989.
mouse LD50 oral 1028mg/kg (1028mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 54, Pg. 1955, 1989.