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Substance Name: 1-Piperazinepropanol, 4-(10,11-dihydro-3-methoxy-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1)
RN: 58912-98-4
InChIKey: KRCLHURROVIQOJ-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H30-N2-O2-S2.C4-H4-O4

Molecular Weight

  • 546.7056
 
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Names and Synonyms

Synonym

  • VUFB-10563

Systematic Name

  • 1-Piperazinepropanol, 4-(10,11-dihydro-3-methoxy-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 58912-98-4

System Generated Number

  • 0058912984

Molecular Formulas

Molecular Formula

  • C23-H30-N2-O2-S2.C4-H4-O4

Molecular Formula Fragments

  • C23-H30-N2-O2-S2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C23H30N2O2S2.C4H4O4/c1-27-18-5-4-17-14-21(25-11-9-24(10-12-25)8-3-13-26)20-16-19(28-2)6-7-22(20)29-23(17)15-18;5-3(6)1-2-4(7)8/h4-7,15-16,21,26H,3,8-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

KRCLHURROVIQOJ-WLHGVMLRSA-N

Smiles

COc1ccc2c(c1)Sc3ccc(cc3C(C2)N4CCN(CC4)CCCO)SC.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 279mg/kg (279mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 40, Pg. 3530, 1975.