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Substance Name: 1-Piperazineethanol, 4-(2-chloro-10,11-dihydro-6-methoxydibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate (salt)
RN: 81223-37-2
InChIKey: SWTNCSPELWUWJE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H25-Cl-N2-O2-S.2C-H4-O3-S

Molecular Weight

  • 597.1707
 
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Names and Synonyms

  • 1-Piperazineethanol, 4-(2-chloro-10,11-dihydro-6-methoxydibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate (salt)

Registry Numbers

CAS Registry Number

  • 81223-37-2

System Generated Number

  • 0081223372

Molecular Formulas

Molecular Formula

  • C21-H25-Cl-N2-O2-S.2C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C21-H25-Cl-N2-O2-S
  • COMPONENT

Structure Descriptors

InChI

1S/C21H25ClN2O2S.2CH4O3S/c1-26-19-4-2-3-17-18(24-9-7-23(8-10-24)11-12-25)14-15-13-16(22)5-6-20(15)27-21(17)19;2*1-5(2,3)4/h2-6,13,18,25H,7-12,14H2,1H3;2*1H3,(H,2,3,4)

InChIKey

SWTNCSPELWUWJE-UHFFFAOYSA-N

Smiles

COc1cccc2c1Sc3ccc(cc3CC2N4CCN(CC4)CCO)Cl.CS(=O)(=O)O.CS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 649mg/kg (649mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 46, Pg. 2245, 1981.