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Substance Name: Nitrocaphane
RN: 54940-95-3
InChIKey: VEBTZMUIBMIPCD-UHFFFAOYSA-N

Molecular Formula

  • C14-H19-Cl2-N3-O4

Molecular Weight

  • 364.227
 
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Names and Synonyms

Name of Substance

  • Nitrocaphane

Synonyms

  • 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine
  • AT-1258
  • Nitrocaphane
  • Nitrocaphane/3
  • NSC 245413

Systematic Name

  • Phenylalanine, 2-((bis(2-chloroethyl)amino)methyl)-5-nitro-

Registry Numbers

CAS Registry Number

  • 54940-95-3

System Generated Number

  • 0054940953

Structure Descriptors

InChI

1S/C14H19Cl2N3O4/c15-3-5-18(6-4-16)9-10-1-2-12(19(22)23)7-11(10)8-13(17)14(20)21/h1-2,7,13H,3-6,8-9,17H2,(H,20,21)

InChIKey

VEBTZMUIBMIPCD-UHFFFAOYSA-N

Smiles

[N+](c1cc(C[C@@H](C(O)=O)N)c(cc1)CN(CCCl)CCCl)([O-])=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 15100ug/kg (15.1mg/kg)   Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 2, Pg. 121, 1981.
mouse LD50 oral 50mg/kg (50mg/kg)   Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 2, Pg. 121, 1981.