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Substance Name: Cinnamic acid, alpha-(m-isobutylaminophenyl)-, 3-tropanyl ester, dihydrochloride, hydrate
RN: 100908-74-5
InChIKey: IBNJMZDISKSNOP-AHSVGKDMSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C27-H34-N2-O2.2Cl-H.H2-O

Molecular Weight

  • 491.499
 
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Names and Synonyms

Synonym

  • alpha-(m-Isobutylaminophenyl)cinnamic acid 3-tropanyl ester dihydrochloride hydrate

Systematic Name

  • Cinnamic acid, alpha-(m-isobutylaminophenyl)-, 3-tropanyl ester, dihydrochloride, hydrate

Registry Numbers

CAS Registry Number

  • 100908-74-5

System Generated Number

  • 0100908745

Molecular Formulas

Molecular Formula

  • C27-H34-N2-O2.2Cl-H.H2-O

Molecular Formula Fragments

  • C27-H34-N2-O2
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C27H34N2O2.2ClH/c1-19(2)18-28-22-11-7-10-21(15-22)26(14-20-8-5-4-6-9-20)27(30)31-25-16-23-12-13-24(17-25)29(23)3;;/h4-11,14-15,19,23-25,28H,12-13,16-18H2,1-3H3;2*1H/b26-14+;;

InChIKey

IBNJMZDISKSNOP-AHSVGKDMSA-N

Smiles

C(\c1cc(ccc1)[NH+]CC(C)C)(=C/c1ccccc1)C(OC1C[C@@H]2[NH+](C)[C@@H](C1)CC2)=O.[ClH-].[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 128mg/kg (128mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1076, 1970.