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Substance Name: 1-Piperazinepropanimidamide, 4-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-N-hydroxy-, (Z)-2-butenedioate, hydrate (2:4:1)
RN: 104821-45-6
InChIKey: SXZHGDLENZZNPM-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H24-Cl-F-N4-O-S.2C4-H4-O4.1/2H2-O

Molecular Weight

  • 667.1078
 
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Names and Synonyms

  • 1-Piperazinepropanimidamide, 4-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-N-hydroxy-, (Z)-2-butenedioate, hydrate (2:4:1)

Registry Numbers

CAS Registry Number

  • 104821-45-6

System Generated Number

  • 0104821456

Molecular Formulas

Molecular Formula

  • C21-H24-Cl-F-N4-O-S.2C4-H4-O4.1/2H2-O

Molecular Formula Fragments

  • C21-H24-Cl-F-N4-O-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H24ClFN4OS.2C4H4O4/c22-14-1-4-18-13(9-14)10-17(16-3-2-15(23)11-19(16)29-18)27-8-7-26(12-21(27)28)6-5-20(24)25;2*5-3(6)1-2-4(7)8/h1-4,9,11,17,21,28H,5-8,10,12H2,(H3,24,25);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

SXZHGDLENZZNPM-LVEZLNDCSA-N

Smiles

c1c(cc2c(c1)C(Cc3c(ccc(c3)Cl)S2)N4C(CN(CC4)CCC(=N)N)O)F.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 497mg/kg (497mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 51, Pg. 2598, 1986.