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Substance Name: beta-Alanine, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, 2-(diethylamino)ethyl ester, citrate (1:1)
RN: 15499-10-2
InChIKey: WIZMSHHZGYYWOE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H24-N2-O3.C6-H8-O7

Molecular Weight

  • 484.499
 
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Names and Synonyms

Synonym

  • N-(7-Oxo-1,3,5-cycloheptatrien-1-yl)-beta-alanine 2-(diethylamino)ethyl ester citrate

Systematic Name

  • beta-Alanine, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, 2-(diethylamino)ethyl ester, citrate (1:1)

Registry Numbers

CAS Registry Number

  • 15499-10-2

System Generated Number

  • 0015499102

Molecular Formulas

Molecular Formula

  • C16-H24-N2-O3.C6-H8-O7

Molecular Formula Fragments

  • C16-H24-N2-O3
  • C6-H8-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C16H24N2O3.C6H8O7/c1-3-18(4-2)12-13-21-16(20)10-11-17-14-8-6-5-7-9-15(14)19;7-2-6(4(10)11,5(12)13)1-3(8)9/h5-9H,3-4,10-13H2,1-2H3,(H,17,19);7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)

InChIKey

WIZMSHHZGYYWOE-UHFFFAOYSA-N

Smiles

C(CC(=O)[O-])(C(O)=O)(C(O)=O)CO.c1(NCCC(OCC[NH+](CC)CC)=O)c(ccccc1)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1800mg/kg (1800mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Medicinal Chemistry. Vol. 10, Pg. 1144, 1967.