ChemSpider 2D Image | 4-[(3-Chloro-4-fluorophenoxy)methyl]-2-{[2-(2-fluorophenoxy)ethyl](methyl)amino}-5-pyrimidinecarboxylic acid | C21H18ClF2N3O4

4-[(3-Chloro-4-fluorophenoxy)methyl]-2-{[2-(2-fluorophenoxy)ethyl](methyl)amino}-5-pyrimidinecarboxylic acid

  • Molecular FormulaC21H18ClF2N3O4
  • Average mass449.835 Da
  • Monoisotopic mass449.095398 Da
  • ChemSpider ID68394772

More details:

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

4-[(3-Chlor-4-fluorphenoxy)methyl]-2-{[2-(2-fluorphenoxy)ethyl](methyl)amino}-5-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
4-[(3-Chloro-4-fluorophenoxy)methyl]-2-{[2-(2-fluorophenoxy)ethyl](methyl)amino}-5-pyrimidinecarboxylic acid [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[(3-chloro-4-fluorophenoxy)methyl]-2-[[2-(2-fluorophenoxy)ethyl]methylamino]- [ACD/Index Name]
Acide 4-[(3-chloro-4-fluorophénoxy)méthyl]-2-{[2-(2-fluorophénoxy)éthyl](méthyl)amino}-5-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
4-(3-CHLORO-4-FLUOROPHENOXYMETHYL)-2-{[2-(2-FLUOROPHENOXY)ETHYL](METHYL)AMINO}PYRIMIDINE-5-CARBOXYLIC ACID
4-[(3-CHLORO-4-FLUOROPHENOXY)METHYL]-2-{[2-(2-FLUOROPHENOXY)ETHYL](METHYL)AMINO}PYRIMIDINE-5-CARBOXYLIC ACID

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 340.8±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 66.67
ACD/KOC (pH 5.5): 172.40
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 7.41
ACD/KOC (pH 7.4): 19.17
Polar Surface Area: 85 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 316.4±3.0 cm3

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