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Substance Name: 1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (1:2:1)
RN: 74667-72-4
InChIKey: WAGVYWMLUALDKS-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H28-N2-O3-S2.2C-H4-O3-S.H2-O

Molecular Weight

  • 624.8174
 
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Names and Synonyms

Synonym

  • VUFB-12337

Systematic Name

  • 1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (1:2:1)

Registry Numbers

CAS Registry Number

  • 74667-72-4

System Generated Number

  • 0074667724

Molecular Formulas

Molecular Formula

  • C22-H28-N2-O3-S2.2C-H4-O3-S.H2-O

Molecular Formula Fragments

  • C-H4-O3-S
  • C22-H28-N2-O3-S2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C22H28N2O3S2.2CH4O3S/c1-29(26,27)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)28-22)24-12-10-23(11-13-24)9-4-14-25;2*1-5(2,3)4/h2-3,5-8,16,20,25H,4,9-15H2,1H3;2*1H3,(H,2,3,4)

InChIKey

WAGVYWMLUALDKS-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1ccc2c(c1)C(Cc3ccccc3S2)N4CCN(CC4)CCCO.CS(=O)(=O)O.CS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 253mg/kg (253mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 45, Pg. 529, 1980.