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Substance Name: Benzeneacetic acid, alpha-hydroxy-, 3-(4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:1)
RN: 86490-12-2
InChIKey: HUYKXQYBJFDXKU-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H34-N2-O3-S2.C4-H4-O4

Molecular Weight

  • 650.8132
 
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Names and Synonyms

Synonym

  • 11-(4-(3-Mandeloyloxypropyl)piperazino)-2-methylthio-10,11-dihydrodibenzo(b,f)thiepin maleate

Systematic Name

  • Benzeneacetic acid, alpha-hydroxy-, 3-(4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 86490-12-2

System Generated Number

  • 0086490122

Molecular Formulas

Molecular Formula

  • C30-H34-N2-O3-S2.C4-H4-O4

Molecular Formula Fragments

  • C30-H34-N2-O3-S2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C30H34N2O3S2.C4H4O4/c1-36-24-12-13-28-25(21-24)26(20-23-10-5-6-11-27(23)37-28)32-17-15-31(16-18-32)14-7-19-35-30(34)29(33)22-8-3-2-4-9-22;5-3(6)1-2-4(7)8/h2-6,8-13,21,26,29,33H,7,14-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

HUYKXQYBJFDXKU-WLHGVMLRSA-N

Smiles

CSc1ccc2c(c1)C(Cc3ccccc3S2)N4CCN(CC4)CCCOC(=O)C(c5ccccc5)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 645mg/kg (645mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 906, 1983.