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Substance Name: Scopoletin
RN: 92-61-5
UNII: KLF1HS0SXJ
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N

Note

  • Plant growth factor derived from the root of Scopolia carniolica or Scopolia japonica.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H8-O4

Molecular Weight

  • 192.169
 
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Names and Synonyms

Name of Substance

  • Scopoletin

MeSH Heading

  • Scopoletin

Synonyms

  • 5-18-03-00203 (Beilstein Handbook Reference)
  • 6-Methoxy-7-hydroxycoumarin
  • 6-Methylesculetin
  • 6-O-Methylesculetin
  • 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
  • 7-Hydroxy-6-methoxycoumarin
  • beta-Methylesculetin
  • BRN 0156296
  • CCRIS 3592
  • Chrysatropic acid
  • EINECS 202-171-9
  • Escopoletin
  • Esculetin 6-methyl ether
  • Gelseminic acid
  • Murrayetin
  • NSC 405647
  • Scopoletin
  • Scopoletine
  • Scopoletol
  • UNII-KLF1HS0SXJ

Systematic Names

  • 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-
  • 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI)
  • 7-Hydroxy-6-methoxycoumarin
  • Coumarin, 7-hydroxy-6-methoxy-
  • Scopoletin

Registry Numbers

CAS Registry Number

  • 92-61-5

FDA UNII

  • KLF1HS0SXJ

System Generated Number

  • 0000092615

Structure Descriptors

InChI

1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

InChIKey

RODXRVNMMDRFIK-UHFFFAOYSA-N

Smiles

c12c(cc(O)c(c1)OC)oc(=O)cc2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 350mg/kg (350mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 18, Pg. 1330, 1968.
rat LD50 oral 3800mg/kg (3800mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 210, Pg. 27, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 204 deg C   EXP
log P (octanol-water) 0.860 (none)   EST
Atmospheric OH Rate Constant 4.02E-11 cm3/molecule-sec 25 EST

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