ChemSpider 2D Image | HENAGLIFLOZIN | C22H24ClFO7

HENAGLIFLOZIN

  • Molecular FormulaC22H24ClFO7
  • Average mass454.873 Da
  • Monoisotopic mass454.119446 Da
  • ChemSpider ID52083652

  • 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-ethoxy-3-fluorbenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2,3,4-triol (non-preferred name) [German] [ACD/IUPAC Name]
(1R,2S,3S,4R,5R)-5-[4-Chloro-3-(4-ethoxy-3-fluorobenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) [ACD/IUPAC Name]
(1R,2S,3S,4R,5R)-5-[4-Chloro-3-(4-éthoxy-3-fluorobenzyl)phényl]-1-(hydroxyméthyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) [French] [ACD/IUPAC Name]
1623804-44-3 [RN]
HENAGLIFLOZIN
(1R,2S,3S,4R,5R)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
1358579-22-2 [RN]

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

21P2M98388 [DBID]
UNII:21P2M98388 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 632.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.640
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): 4.09
ACD/BCF (pH 5.5): 760.84
ACD/KOC (pH 5.5): 4018.20
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 760.84
ACD/KOC (pH 7.4): 4018.18
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 304.3±3.0 cm3

Click to predict properties on the Chemicalize site


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