ChemSpider 2D Image | A-967079 | C12H14FNO

A-967079

  • Molecular FormulaC12H14FNO
  • Average mass207.244 Da
  • Monoisotopic mass207.105942 Da
  • ChemSpider ID28294676
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1E,3E)-1-(4-Fluorophenyl)-2-methyl-1-penten-3-one oxime
(1E,3E)-1-(4-Fluorophényl)-N-hydroxy-2-méthyl-1-pentén-3-imine [French] [ACD/IUPAC Name]
(1E,3E)-1-(4-Fluorphenyl)-N-hydroxy-2-methyl-1-penten-3-imin [German] [ACD/IUPAC Name]
1170613-55-4 [RN]
A-967079
MFCD20488058
S15N98QQ2K
(1E,3E)-1-(4-Fluorophenyl)-2-methyl-1-pentene-3-one oxime
(1e,3e)-1-(4-fluorophenyl)-2-methyl-1-penten-3-oneoxime
(1E,3E)-1-(4-Fluorophenyl)-2-methylpent-1-en-3-one oxime
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31376]
    • Safety:

      20/21/22 Novochemy [NC-31376]
      20/21/36/37/39 Novochemy [NC-31376]
      GHS07; GHS09 Novochemy [NC-31376]
      H332; H403 Novochemy [NC-31376]
      P301+P310; P337+P313 Novochemy [NC-31376]
      R22 Novochemy [NC-31376]
      Warning Novochemy [NC-31376]
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1156
      Ion Channels Tocris Bioscience 4716
      Ion channels/Voltage-gated ion channel/TRP/TRPA Hello Bio HB1156
      Potent and selective TRPA1 channel blocker (IC<sub>50</sub> values are 67 and 289 nM for human TRPA1 and rat TRPA1 channels respectively). Exhibits greater than 1000-fold selectivity for TRPA1 over other TRP channels. Exhibits analgesic actions. Does not alter body temperature unlike other TRPV1 channel blockers. Hello Bio HB1156
      Potent, selective TRPA1 channel blocker Hello Bio HB1156
      Selective TRPA1 channel blocker Tocris Bioscience 4716
      Selective TRPA1 channel blocker (IC50 values are 67 and 289 nM at human and rat TRPA1 receptors respectively). Displays 1000-fold selectivity for TRPA1 over other TRP channels, and is >150-fold select ive over 75 other ion channels, enzymes and G-protein-coupled receptors. Exhibits analgesic effects in a rat osteoarthritic pain model. Tocris Bioscience 4716
      Selective TRPA1 channel blocker (IC50 values are 67 and 289 nM at human and rat TRPA1 receptors respectively). Displays 1000-fold selectivity for TRPA1 over other TRP channels, and is >150-fold selective over 75 other ion channels, enzymes and G-protein-coupled receptors. Exhibits analgesic effects in a rat osteoarthritic pain model. Tocris Bioscience 4716
      Transient Receptor Potential Channels Tocris Bioscience 4716
      TRPA1 Tocris Bioscience 4716

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 324.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 150.0±25.7 °C
Index of Refraction: 1.498
Molar Refractivity: 58.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.49
ACD/KOC (pH 5.5): 1394.67
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.48
ACD/KOC (pH 7.4): 1394.65
Polar Surface Area: 33 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 31.1±7.0 dyne/cm
Molar Volume: 200.4±7.0 cm3

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