ChemSpider 2D Image | Ethyl 4-({4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}amino)-7-(trifluoromethyl)quinoline-3-carboxylate | C25H22F3N5O4S

Ethyl 4-({4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}amino)-7-(trifluoromethyl)quinoline-3-carboxylate

  • Molecular FormulaC25H22F3N5O4S
  • Average mass545.534 Da
  • Monoisotopic mass545.134460 Da
  • ChemSpider ID12031549

More details:

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

3-quinolinecarboxylic acid, 4-[[4-[[(2,6-dimethyl-4-pyrimidinyl)amino]sulfonyl]phenyl]amino]-7-(trifluoromethyl)-, ethyl ester
Ethyl 4-({4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}amino)-7-(trifluoromethyl)quinoline-3-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 1793.99
ACD/KOC (pH 5.5): 5734.64
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 199.98
ACD/KOC (pH 7.4): 639.25
Polar Surface Area: 132 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 378.8±3.0 cm3

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