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Substance Name: Imidazole-1-ethanol, alpha-((allyloxy)methyl)-2-nitro-
RN: 21787-89-3
InChIKey: ZGENSUYRNWPOET-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H13-N3-O4

Molecular Weight

  • 227.2187
 
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Names and Synonyms

Synonyms

  • 1-(2-Nitro-1-imidazolyl)-3-allyloxy-2-propanol
  • 5-23-04-00477 (Beilstein Handbook Reference)
  • alpha-((Allyloxy)methyl)-2-nitroimidazole-1-ethanol
  • BRN 0616197

Systematic Name

  • Imidazole-1-ethanol, alpha-((allyloxy)methyl)-2-nitro-

Registry Numbers

CAS Registry Number

  • 21787-89-3

System Generated Number

  • 0021787893

Structure Descriptors

InChI

1S/C9H13N3O4/c1-2-5-16-7-8(13)6-11-4-3-10-9(11)12(14)15/h2-4,8,13H,1,5-7H2

InChIKey

ZGENSUYRNWPOET-UHFFFAOYSA-N

Smiles

OC(COCC=C)Cn1ccnc1[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 707mg/kg (707mg/kg)   Antimicrobial Agents and Chemotherapy Vol. -, Pg. 513, 1967.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.4 (none)   EXP
Water Solubility 5840 mg/L 25 EST
Vapor Pressure 1.67E-08 mm Hg 25 EST
Henry's Law Constant 3.13E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.51E-11 cm3/molecule-sec 25 EST

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