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Substance Name: 1,2-Ethanediamine, N'-(5,11-dihydro(1)benzoxepino(3,4-b)pyridin-5-yl)-N,N-dimethyl-, hydrochloride, hydrate (2:6:1)
RN: 95968-67-5
InChIKey: KJEPBVMBUMCNHM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H21-N3-O.3Cl-H.1/2H2-O

Molecular Weight

  • 803.526
 
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Names and Synonyms

Synonym

  • 5-(2-(Dimethylamino)ethyl)amino-5,11-dihydro-(1)benzoxepino(3,4-b)pyridine 3HCl hemihydrate

Systematic Name

  • 1,2-Ethanediamine, N'-(5,11-dihydro(1)benzoxepino(3,4-b)pyridin-5-yl)-N,N-dimethyl-, hydrochloride, hydrate (2:6:1)

Registry Numbers

CAS Registry Number

  • 95968-67-5

System Generated Number

  • 0095968675

Molecular Formulas

Molecular Formula

  • C17-H21-N3-O.3Cl-H.1/2H2-O

Molecular Formula Fragments

  • C17-H21-N3-O
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C17H21N3O.6ClH.H2O/c2*1-20(2)11-10-19-17-13-7-5-9-18-15(13)12-21-16-8-4-3-6-14(16)17;;;;;;;/h2*3-9,17,19H,10-12H2,1-2H3;6*1H;1H2

InChIKey

KJEPBVMBUMCNHM-UHFFFAOYSA-N

Smiles

C(CNC1c2c(nccc2)COc2c1cccc2)N(C)C.Cl.O.C(CNC1c2c(nccc2)COc2c1cccc2)N(C)C.Cl.Cl.Cl.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 100mg/kg (100mg/kg)   European Patent Application. Vol. #0129879,
mouse LD oral > 300mg/kg (300mg/kg)   European Patent Application. Vol. #0129879,