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Substance Name: 1-Piperazineethanol, alpha-(((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)methyl)-4-(2-pyrimidinyl)-, ethanedioate (1:1)
RN: 153804-30-9
InChIKey: AWZXYEAVQABNSP-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H26-N4-O2-S.C2-H2-O4

Molecular Weight

  • 476.5512
 
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Names and Synonyms

Synonym

  • 8-((3-(4-(Pyrimidin-2-yl)piperazin-1-yl)-2-hydroxypropyl)oxy)thiochroman oxalate

Systematic Name

  • 1-Piperazineethanol, alpha-(((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)methyl)-4-(2-pyrimidinyl)-, ethanedioate (1:1)

Registry Numbers

CAS Registry Number

  • 153804-30-9

System Generated Number

  • 0153804309

Molecular Formulas

Molecular Formula

  • C20-H26-N4-O2-S.C2-H2-O4

Molecular Formula Fragments

  • C2-H2-O4
  • C20-H26-N4-O2-S
  • COMPONENT

Structure Descriptors

InChI

1S/C20H26N4O2S.C2H2O4/c25-17(15-26-18-6-1-4-16-5-2-13-27-19(16)18)14-23-9-11-24(12-10-23)20-21-7-3-8-22-20;3-1(4)2(5)6/h1,3-4,6-8,17,25H,2,5,9-15H2;(H,3,4)(H,5,6)

InChIKey

AWZXYEAVQABNSP-UHFFFAOYSA-N

Smiles

c1cc2c(c(c1)OCC(CN3CCN(CC3)c4ncccn4)O)SCCC2.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 1gm/kg (1000mg/kg)   United States Patent Document. Vol. #5389668,