ChemSpider 2D Image | (1R,2S,3S,4R,5R)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol | C22H25ClO7

(1R,2S,3S,4R,5R)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

  • Molecular FormulaC22H25ClO7
  • Average mass436.883 Da
  • Monoisotopic mass436.128876 Da
  • ChemSpider ID28424232

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,3S,4R,5R)-5-[4-Chlor-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2,3,4-triol [German] [ACD/IUPAC Name]
(1R,2S,3S,4R,5R)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol [ACD/IUPAC Name]
(1R,2S,3S,4R,5R)-5-[4-Chloro-3-(4-éthoxybenzyl)phényl]-1-(hydroxyméthyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol [French] [ACD/IUPAC Name]
Ertugliflozin [INN] [USAN]
Ertugliflozin;PF 04971729
Ertugliflozin;PF04971729;PF 04971729
PF 04971729
PF04971729
PF-04971729
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Membrane Tranporter/Ion Channel MedChem Express HY-15461
      Membrane Tranporter/Ion Channel; MedChem Express HY-15461
      PF-04971729 (Ertugliflozin) is a potent and selective inhibitor of the sodium-dependent glucose cotransporter 2 (SGLT2).; IC50 value:; Target: SGLT2; PF-04971729 is currently in phase 2 trials for the treatment of diabetes mellitus. MedChem Express HY-15461
      PF-04971729(Ertugliflozin) is a potent and selective inhibitor of the sodium-dependent glucose cotransporter 2(SGLT2). MedChem Express
      SGLT MedChem Express HY-15461

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 630.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.1±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 590.54
ACD/KOC (pH 5.5): 3351.67
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 590.53
ACD/KOC (pH 7.4): 3351.66
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 300.1±3.0 cm3

Click to predict properties on the Chemicalize site


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