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Substance Name: beta-Alanine, N-(3-amino-2,4,6-triiodobenzoyl)-N-phenyl-, calcium salt
RN: 77966-96-2
InChIKey: OHWYOBDGJKRAOI-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H12-I3-N2-O3.Ca

Molecular Weight

  • 1362.04
 
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Names and Synonyms

Synonyms

  • Calcium iobenzamate
  • N-(3-Amino-2,4,6-triiodobenzoyl)-N-phenyl-3-aminopropionic acid, calcium
  • N-(3-Amino-2,4,6-triiodobenzoyl)-N-phenyl-beta-alanine calcium salt
  • ST 5066/Ca
  • ST 5066/Ca [German]

Systematic Name

  • beta-Alanine, N-(3-amino-2,4,6-triiodobenzoyl)-N-phenyl-, calcium salt

Registry Numbers

CAS Registry Number

  • 77966-96-2

System Generated Number

  • 0077966962

Molecular Formulas

Molecular Formula

  • C16-H12-I3-N2-O3.Ca

Molecular Formula Fragments

  • C16-H12-I3-N2-O3
  • Ca
  • COMPONENT

Structure Descriptors

InChI

1S/2C16H13I3N2O3.Ca/c2*17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9;/h2*1-5,8H,6-7,20H2,(H,22,23);/q;;+2/p-2

InChIKey

OHWYOBDGJKRAOI-UHFFFAOYSA-L

Smiles

c1(C(N(c2ccccc2)CCC(=O)[O-])=O)c(c(c(cc1I)I)N)I.c1(C(N(c2ccccc2)CCC(=O)[O-])=O)c(c(c(I)cc1I)N)I.[Ca+2]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1670mg/kg (1670mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 384, 1961.