ChemSpider 2D Image | 1,4:3,6-Dianhydro-5-O-{4-[(3-chloro-2-fluorophenyl)amino]-6-methoxy-7-quinazolinyl}-2-deoxy-2-fluoro-L-iditol | C21H18ClF2N3O4

1,4:3,6-Dianhydro-5-O-{4-[(3-chloro-2-fluorophenyl)amino]-6-methoxy-7-quinazolinyl}-2-deoxy-2-fluoro-L-iditol

  • Molecular FormulaC21H18ClF2N3O4
  • Average mass449.835 Da
  • Monoisotopic mass449.095398 Da
  • ChemSpider ID76777252

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4:3,6-Dianhydro-5-O-{4-[(3-chlor-2-fluorphenyl)amino]-6-methoxy-7-chinazolinyl}-2-desoxy-2-fluor-L-iditol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-5-O-{4-[(3-chloro-2-fluorophenyl)amino]-6-methoxy-7-quinazolinyl}-2-deoxy-2-fluoro-L-iditol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-5-O-{4-[(3-chloro-2-fluorophényl)amino]-6-méthoxy-7-quinazolinyl}-2-désoxy-2-fluoro-L-iditol [French] [ACD/IUPAC Name]
L-Iditol, 1,4:3,6-dianhydro-5-O-[4-[(3-chloro-2-fluorophenyl)amino]-6-methoxy-7-quinazolinyl]-2-deoxy-2-fluoro- [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: 557.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.1±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 108.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 193.48
ACD/KOC (pH 5.5): 1311.96
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 313.26
ACD/KOC (pH 7.4): 2124.21
Polar Surface Area: 75 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 299.9±5.0 cm3

Click to predict properties on the Chemicalize site


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