Penfluridol C28H27ClF5NO structure

Flashcard maker : Aiden Boyd

Molecular Formula C28H27ClF5NO
Average mass 523.965 Da
Density 1.3┬▒0.1 g/cm3
Boiling Point 587.7┬▒50.0 °C at 760 mmHg
Flash Point 309.2┬▒30.1 °C
Molar Refractivity 129.9┬▒0.3 cm3
Polarizability 51.5┬▒0.5 10-24cm3
Surface Tension 42.0┬▒3.0 dyne/cm
Molar Volume 406.1┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      106 ┬░C Jean-Claude Bradley Open Melting Point Dataset 17387
    • Experimental Solubility:

      10 mM in DMSO MedChem Express, HY-B1077
  • Miscellaneous
    • Safety:

      Danger Biosynth W-107147
      GHS06 Biosynth W-107147
      H301 Biosynth W-107147
      IRRITANT Matrix Scientific 076181
      P301+P310 Biosynth W-107147
    • Target Organs:

      Dopamine Receptor antagonist TargetMol T1105
    • Drug Status:

      approved BIONET-Key Organics KS-5104
    • Compound Source:

      synthetic; McN-JR-16341, R-16341 Microsource
    • Bio Activity:

      Calcium Channel MedChem Express HY-B1077
      Dopamine receptor TargetMol T1105
      Membrane Tranporter/Ion Channel MedChem Express HY-B1077
      Membrane Tranporter/Ion Channel; MedChem Express HY-B1077
      Neuroscience TargetMol T1105
      Penfluridol is a highly potent, first generation diphenylbutylpiperidine antipsychotic. MedChem Express, HY-B1077
  • Gas Chromatography
    • Retention Index (Kovats):

      3275 (estimated with error: 89) NIST Spectra mainlib_379158, replib_248697, replib_120889
    • Retention Index (Normal Alkane):

      3311 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 26864562; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Buydens, L.; Massart, D.L.; Geerlings, P., Relationship Between Gas Chromatographic Behavior and Topological, Physicochemical, and Quantum Chemically Calculated Charge Parameters for Neuroleptica, J. Chromatogr. Sci., 23, 1985, 304-307.) NIST Spectra nist ri

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

Density: 1.3┬▒0.1 g/cm3
Boiling Point: 587.7┬▒50.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3┬▒3.0 kJ/mol
Flash Point: 309.2┬▒30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 129.9┬▒0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 74.33
ACD/KOC (pH 5.5): 139.15
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 3592.44
ACD/KOC (pH 7.4): 6725.21
Polar Surface Area: 23 Å2
Polarizability: 51.5┬▒0.5 10-24cm3
Surface Tension: 42.0┬▒3.0 dyne/cm
Molar Volume: 406.1┬▒3.0 cm3

Click to predict properties on the Chemicalize site

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