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Substance Name: Urocanic acid
RN: 104-98-3
InChIKey: LOIYMIARKYCTBW-UHFFFAOYSA-N

Note

  • 4-Imidazoleacrylic acid.

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data
  • Natural Product

Molecular Formula

  • C6-H6-N2-O2

Molecular Weight

  • 138.1254
 
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Names and Synonyms

Results Name

  • Urocanic acid

Name of Substance

  • 2-Propenoic acid, 3-(1H-imidazol-4-yl)-
  • 3-(1H-Imidazol-4-yl)-2-propenoic acid
  • Urocanic acid

MeSH Heading

  • Urocanic acid

Synonyms

  • 3-(1H-Imidazol-4-yl)-2-propenoic acid
  • 4-25-00-00786 (Beilstein Handbook Reference)
  • 4-Imidazoleacrylic acid
  • 5-Imidazoleacrylic acid
  • BRN 0081405
  • CCRIS 3414
  • EINECS 203-258-4
  • Imidazoleacrylic acid
  • NSC 66357
  • Urocanic acid
  • Urocaninic acid

Systematic Names

  • 2-Propenoic acid, 3-(1H-imidazol-4-yl)-
  • 2-Propenoic acid, 3-(1H-imidazol-5-yl)-
  • 3-Imidazol-4-ylacrylic acid
  • Imidazole-4-acrylic acid
  • Urocanic acid

Registry Numbers

CAS Registry Number

  • 104-98-3

System Generated Number

  • 0000104983

Structure Descriptors

InChI

1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)

InChIKey

LOIYMIARKYCTBW-UHFFFAOYSA-N

Smiles

OC(=O)C=Cc1c[nH]cn1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 5, Pg. 81, 1981.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 225 deg C   EXP
log P (octanol-water) 0.140 (none)   EST
Water Solubility 1500 mg/L 17 EXP
Atmospheric OH Rate Constant 5.41E-11 cm3/molecule-sec 25 EST

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