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Substance Name: Ethylcoumarin-3-carboxylate
RN: 1846-76-0
InChIKey: XKHPEMKBJGUYCM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H10-O4

Molecular Weight

  • 218.207
 
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Names and Synonyms

Results Name

  • Ethylcoumarin-3-carboxylate

Synonyms

  • 1,2-Benzopyran-2-one-3-carboxylic acid, ethyl ester
  • 3-Carbethoxycoumarin
  • 3-Ethoxycarbonylcoumarin
  • 5-18-08-00323 (Beilstein Handbook Reference)
  • BRN 0200147
  • Coumarin-3-carboxylic acid ethyl ester
  • Ethylcoumarin-3-carboxylate
  • NSC 620

Systematic Name

  • 2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, ethyl ester

Registry Numbers

CAS Registry Number

  • 1846-76-0

System Generated Number

  • 0001846760

Structure Descriptors

InChI

1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3

InChIKey

XKHPEMKBJGUYCM-UHFFFAOYSA-N

Smiles

c12c(oc(=O)c(c1)C(OCC)=O)cccc2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 42mg/kg (42mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09107,
mouse LD50 subcutaneous 130mg/kg (130mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 75, Pg. 1486, 1955.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.600 (none)   EST
Water Solubility 100 mg/L 37 EXP
Atmospheric OH Rate Constant 1.42E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.