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Substance Name: Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-8-chloro-N-2-propynyl-, (E)-2-butenedioate (2:1)
RN: 69439-47-0
InChIKey: HYDOOJTXUSBQRO-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C34-H28-Cl2-N2-S2.C4-H4-O4

Molecular Weight

  • 715.7188
 
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Names and Synonyms

Synonyms

  • 10,11-Dihydro-8-chloro-N-2-propynyldibenzo(b,f)thiepin-10-amine (E)-2-butenedioate (2:1)
  • 8-Chloro-10-(propargylamino)-10,11-dihydrodibenzo(b,f)thiepin hemifumarate

Systematic Name

  • Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-8-chloro-N-2-propynyl-, (E)-2-butenedioate (2:1)

Registry Numbers

CAS Registry Number

  • 69439-47-0

System Generated Number

  • 0069439470

Molecular Formulas

Molecular Formula

  • C34-H28-Cl2-N2-S2.C4-H4-O4

Molecular Formula Fragments

  • C34-H28-Cl2-N2-S2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C17H14ClNS.C4H4O4/c2*1-2-9-19-15-10-12-5-3-4-6-16(12)20-17-8-7-13(18)11-14(15)17;5-3(6)1-2-4(7)8/h2*1,3-8,11,15,19H,9-10H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

HYDOOJTXUSBQRO-WXXKFALUSA-N

Smiles

C#CCNC1Cc2ccccc2Sc3c1cc(cc3)Cl.C#CCNC1Cc2ccccc2Sc3c1cc(cc3)Cl.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2500mg/kg (2500mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 43, Pg. 2427, 1978.