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Substance Name: Ocaphane
RN: 2185-98-0
InChIKey: IPIMPKPAJIIOMJ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H20-Cl2-N2-O2.2Cl-H

Molecular Weight

  • 392.152
 
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Names and Synonyms

Results Name

  • Ocaphane

Synonyms

  • 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride
  • AT 581
  • AT-581
  • o-Bis(2-chloroethyl)aminomethylphenylalanine hydrochloride
  • Ocaphane

Systematic Names

  • Alanine, 3-(alpha-(bis(2-chloroethyl)amino)-o-tolyl)-, dihydrochloride (8CI)
  • Alanine, 3-(o-((bis(2-chloroethyl)amino)methyl)phenyl)-, dihydrochloride
  • Phenylalanine, 2-((bis(2-chloroethyl)amino)methyl)-, dihydrochloride (9CI)

Registry Numbers

CAS Registry Number

  • 2185-98-0

Related Registry Number

  • 3734-80-3 (Parent)

System Generated Number

  • 0002185980

Molecular Formulas

Molecular Formula

  • C14-H20-Cl2-N2-O2.2Cl-H

Molecular Formula Fragments

  • C14-H20-Cl2-N2-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C14H20Cl2N2O2.2ClH/c15-5-7-18(8-6-16)10-12-4-2-1-3-11(12)9-13(17)14(19)20;;/h1-4,13H,5-10,17H2,(H,19,20);2*1H

InChIKey

IPIMPKPAJIIOMJ-UHFFFAOYSA-N

Smiles

c1(c(cccc1)C[C@@H](C(O)=O)[NH3+])C[NH+](CCCl)CCCl.[ClH-].[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 4900ug/kg (4.9mg/kg)   Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 2, Pg. 121, 1981.
mouse LD50 oral 32mg/kg (32mg/kg)   Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 15(8), Pg. 41, 1980.
rat LD50 intraperitoneal 5500ug/kg (5.5mg/kg)   Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 2, Pg. 121, 1981.