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Substance Name: 1-Piperazineethanol, alpha-(4-(methylsulfonyl)phenyl)-4-phenyl-, propanoate (ester), (Z)-2-butenedioate, hydrate (2:2:3)
RN: 104058-15-3
InChIKey: ICIACUAMQAFWEU-BTCYBTQLSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H28-N2-O4-S.C4-H4-O4.3/2H2-O

Molecular Weight

  • 1119.266
 
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Names and Synonyms

Synonym

  • 1-(4-Methylsulfonylphenyl)-2-(4-phenylpiperazino)ethyl propionate maleate hydrate (2:2:3)

Systematic Name

  • 1-Piperazineethanol, alpha-(4-(methylsulfonyl)phenyl)-4-phenyl-, propanoate (ester), (Z)-2-butenedioate, hydrate (2:2:3)

Registry Numbers

CAS Registry Number

  • 104058-15-3

System Generated Number

  • 0104058153

Molecular Formulas

Molecular Formula

  • C22-H28-N2-O4-S.C4-H4-O4.3/2H2-O

Molecular Formula Fragments

  • C22-H28-N2-O4-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C22H28N2O4S.2C4H4O4.3H2O/c2*1-3-22(25)28-21(18-9-11-20(12-10-18)29(2,26)27)17-23-13-15-24(16-14-23)19-7-5-4-6-8-19;2*5-3(6)1-2-4(7)8;;;/h2*4-12,21H,3,13-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8);3*1H2/b;;2*2-1-;;;

InChIKey

ICIACUAMQAFWEU-BTCYBTQLSA-N

Smiles

CCC(=O)OC(c1ccc(cc1)S(=O)(=O)C)CN2CCN(CC2)c3ccccc3.CCC(=O)OC(c1ccc(cc1)S(=O)(=O)C)CN2CCN(CC2)c3ccccc3.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O.O.O.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2500mg/kg (2500mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 50, Pg. 1498, 1985.