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Substance Name: 1,2-Ethanediamine, N-(2-chloroethyl)-N'-(7-(trifluoromethyl)-4-quinolinyl)-, dihydrochloride, hemihydrate
RN: 77862-55-6
InChIKey: TTXGWOSFDLQQPR-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H15-Cl-F3-N3.2Cl-H.1/2H2-O

Molecular Weight

  • 799.3394
 
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Names and Synonyms

Synonyms

  • ICR 348
  • Quinoline, 4-((2-((2-chloroethyl)amino)ethyl)amino)-7-trifluoromethyl-, 2HCl, hemihydrate

Systematic Name

  • 1,2-Ethanediamine, N-(2-chloroethyl)-N'-(7-(trifluoromethyl)-4-quinolinyl)-, dihydrochloride, hemihydrate

Registry Numbers

CAS Registry Number

  • 77862-55-6

System Generated Number

  • 0077862556

Molecular Formulas

Molecular Formula

  • C14-H15-Cl-F3-N3.2Cl-H.1/2H2-O

Molecular Formula Fragments

  • C14-H15-Cl-F3-N3
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C14H15ClF3N3.4ClH.H2O/c2*15-4-6-19-7-8-21-12-3-5-20-13-9-10(14(16,17)18)1-2-11(12)13;;;;;/h2*1-3,5,9,19H,4,6-8H2,(H,20,21);4*1H;1H2

InChIKey

TTXGWOSFDLQQPR-UHFFFAOYSA-N

Smiles

c1cc2c(ccnc2cc1C(F)(F)F)NCCNCCCl.c1cc2c(ccnc2cc1C(F)(F)F)NCCNCCCl.O.Cl.Cl.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD20 intraperitoneal 80mg/kg (80mg/kg)   Journal of Medicinal Chemistry. Vol. 15, Pg. 739, 1972.