ChemSpider 2D Image | (9a'R)-2''-Amino-7'-(3-chloro-5-fluorophenyl)-1''-methyl-1',4',4a',9a'-tetrahydro-1''H,2'H-dispiro[1,3-dioxolane-2,3'-xanthene-9',4''-pyrimidin]-6''(5''H)-one | C25H25ClFN3O4

(9a'R)-2''-Amino-7'-(3-chloro-5-fluorophenyl)-1''-methyl-1',4',4a',9a'-tetrahydro-1''H,2'H-dispiro[1,3-dioxolane-2,3'-xanthene-9',4''-pyrimidin]-6''(5''H)-one

  • Molecular FormulaC25H25ClFN3O4
  • Average mass485.935 Da
  • Monoisotopic mass485.151764 Da
  • ChemSpider ID28669778

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(9a'R)-2''-Amino-7'-(3-chlor-5-fluorphenyl)-1''-methyl-1',4',4a',9a'-tetrahydro-1''H,2'H-dispiro[1,3-dioxolane-2,3'-xanthene-9',4''-pyrimidin]-6''(5''H)-on [German] [ACD/IUPAC Name]
(9a'R)-2''-Amino-7'-(3-chloro-5-fluorophenyl)-1''-methyl-1',4',4a',9a'-tetrahydro-1''H,2'H-dispiro[1,3-dioxolane-2,3'-xanthene-9',4''-pyrimidin]-6''(5''H)-one [ACD/IUPAC Name]
(9a'R)-2''-Amino-7'-(3-chloro-5-fluorophényl)-1''-méthyl-1',4',4a',9a'-tétrahydro-1''H,2'H-dispiro[1,3-dioxolane-2,3'-xanthene-9',4''-pyrimidin]-6''(5''H)-one [French] [ACD/IUPAC Name]
Dispiro[1,3-dioxolane-2,3'-[3H]xanthene-9'(2'H),4''(1''H)-pyrimidin]-6''(5''H)-one, 2''-amino-7'-(3-chloro-5-fluorophenyl)-1',4',4'a,9'a-tetrahydro-1''-methyl-, (9a'R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 666.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.8±34.3 °C
Index of Refraction: 1.701
Molar Refractivity: 121.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.93
ACD/KOC (pH 5.5): 727.80
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.95
ACD/KOC (pH 7.4): 727.94
Polar Surface Area: 86 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 314.6±7.0 cm3

Click to predict properties on the Chemicalize site


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