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Substance Name: 3,8-Diazabicyclo(3.2.1)octane, 3-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-8-methyl-,(Z)-2-butenedioate (1:1)
RN: 37589-26-7
InChIKey: VJQMDOYAMLMWGF-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H23-Cl-N2-S.C4-H4-O4

Molecular Weight

  • 487.0173
 
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Names and Synonyms

  • 3,8-Diazabicyclo(3.2.1)octane, 3-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-8-methyl-,(Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 37589-26-7

System Generated Number

  • 0037589267

Molecular Formulas

Molecular Formula

  • C21-H23-Cl-N2-S.C4-H4-O4

Molecular Formula Fragments

  • C21-H23-Cl-N2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C21H23ClN2S.C4H4O4/c1-23-16-7-8-17(23)13-24(12-16)19-10-14-4-2-3-5-20(14)25-21-9-6-15(22)11-18(19)21;5-3(6)1-2-4(7)8/h2-6,9,11,16-17,19H,7-8,10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

VJQMDOYAMLMWGF-WLHGVMLRSA-N

Smiles

CN1C2CCC1CN(C2)C3Cc4ccccc4Sc5c3cc(cc5)Cl.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 269mg/kg (269mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 36, Pg. 4074, 1971.