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Substance Name: 2-Oxazolamine, 4,5-dihydro-5-((4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)methyl)-
RN: 120182-12-9
InChIKey: YTWIPINUWDJHFC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C15-H19-F3-N4-O

Molecular Weight

  • 328.336
 
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Names and Synonyms

Synonym

  • 4,5-Dihydro-5-((4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)methyl)-2-oxazolamine

Systematic Name

  • 2-Oxazolamine, 4,5-dihydro-5-((4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)methyl)-

Registry Numbers

CAS Registry Number

  • 120182-12-9

System Generated Number

  • 0120182129

Structure Descriptors

InChI

1S/C15H19F3N4O/c16-15(17,18)11-2-1-3-12(8-11)22-6-4-21(5-7-22)10-13-9-20-14(19)23-13/h1-3,8,13H,4-7,9-10H2,(H2,19,20)

InChIKey

YTWIPINUWDJHFC-UHFFFAOYSA-N

Smiles

C(c1cc(N2CCN(CC2)C[C@@H]2OC(N)=NC2)ccc1)(F)(F)F

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 350mg/kg (350mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 27, Pg. 437, 1992.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.21 (none)   EXP
Water Solubility 108 mg/L 25 EST
Vapor Pressure 6.86E-07 mm Hg 25 EST
Henry's Law Constant 1.00E-14 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.78E-11 cm3/molecule-sec 25 EST

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