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Substance Name: Benzenebutanoic acid, gamma-(phenylthio)-, 2-(dimethylamino)ethyl ester, (Z)-2-butenedioate (1:1)
RN: 37014-89-4
InChIKey: YJPQSINVEBDNFY-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H25-N-O2-S.C4-H4-O4

Molecular Weight

  • 459.56
 
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Names and Synonyms

Synonym

  • 2-Dimethylaminoethyl 4-phenyl-4-(phenylthio)butyrate hydrogen maleate

Systematic Name

  • Benzenebutanoic acid, gamma-(phenylthio)-, 2-(dimethylamino)ethyl ester, (Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 37014-89-4

System Generated Number

  • 0037014894

Molecular Formulas

Molecular Formula

  • C20-H25-N-O2-S.C4-H4-O4

Molecular Formula Fragments

  • C20-H25-N-O2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C20H25NO2S.C4H4O4/c1-21(2)15-16-23-20(22)14-13-19(17-9-5-3-6-10-17)24-18-11-7-4-8-12-18;5-3(6)1-2-4(7)8/h3-12,19H,13-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

YJPQSINVEBDNFY-WLHGVMLRSA-N

Smiles

c1(ccccc1)[C@@H](Sc1ccccc1)CCC(=O)OCCN(C)C.C(\C=C\C(=O)O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 37, Pg. 1195, 1972.