ChemSpider 2D Image | 4-{[(4aR)-9-Chloro-7-(2,6-difluorophenyl)-4aH-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid | C25H15ClF2N4O2

4-{[(4aR)-9-Chloro-7-(2,6-difluorophenyl)-4aH-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid

  • Molecular FormulaC25H15ClF2N4O2
  • Average mass476.862 Da
  • Monoisotopic mass476.085175 Da
  • ChemSpider ID61714581

More details:

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

4-{[(4aR)-9-Chlor-7-(2,6-difluorphenyl)-4aH-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[(4aR)-9-Chloro-7-(2,6-difluorophenyl)-4aH-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(4aR)-9-chloro-7-(2,6-difluorophényl)-4aH-pyrimido[5,4-d][2]benzazépin-2-yl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4aR)-9-chloro-7-(2,6-difluorophenyl)-4aH-pyrimido[5,4-d][2]benzazepin-2-yl]amino]- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 703.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.3±35.7 °C
Index of Refraction: 1.696
Molar Refractivity: 123.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 100.82
ACD/KOC (pH 5.5): 492.94
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 10.33
Polar Surface Area: 86 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 320.5±7.0 cm3

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