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Substance Name: 1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-((2-propynyloxy)methyl)-, chloride
RN: 117982-94-2
InChIKey: KGQXYKPFNXVZOH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H12-N3-O2.Cl

Molecular Weight

  • 229.666
 
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Names and Synonyms

Synonym

  • 2-((Hydroxyimino)methyl)-3-methyl-1-((2'-propyn-1'-yloxy)methyl)imidazolium chloride

Systematic Name

  • 1H-Imidazolium, 2-((hydroxyimino)methyl)-3-methyl-1-((2-propynyloxy)methyl)-, chloride

Registry Numbers

CAS Registry Number

  • 117982-94-2

System Generated Number

  • 0117982942

Molecular Formulas

Molecular Formula

  • C9-H12-N3-O2.Cl

Molecular Formula Fragments

  • C9-H12-N3-O2
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C9H11N3O2.ClH/c1-3-6-14-8-12-5-4-11(2)9(12)7-10-13;/h1,4-5,7H,6,8H2,2H3;1H

InChIKey

KGQXYKPFNXVZOH-UHFFFAOYSA-N

Smiles

Cn1c(\C=N\O)[n+](COCC#C)cc1.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 124mg/kg (124mg/kg)   Journal of Medicinal Chemistry. Vol. 32, Pg. 504, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -2.90E+00 (none)   EXP
Water Solubility 1.00E+06 mg/L 25 EST
Vapor Pressure 2.00E-08 mm Hg 25 EST
Henry's Law Constant 2.89E-16 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.16E-10 cm3/molecule-sec 25 EST

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