ChemSpider 2D Image | Ethyl (4S)-6-amino-4-{5-[(4-chloro-3-methylphenoxy)methyl]-2-furyl}-5-cyano-2-methyl-4H-pyran-3-carboxylate | C22H21ClN2O5

Ethyl (4S)-6-amino-4-{5-[(4-chloro-3-methylphenoxy)methyl]-2-furyl}-5-cyano-2-methyl-4H-pyran-3-carboxylate

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID62695065

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-6-Amino-4-{5-[(4-chloro-3-méthylphénoxy)méthyl]-2-furyl}-5-cyano-2-méthyl-4H-pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Pyran-3-carboxylic acid, 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]-2-furanyl]-5-cyano-2-methyl-, ethyl ester, (4S)- [ACD/Index Name]
Ethyl (4S)-6-amino-4-{5-[(4-chloro-3-methylphenoxy)methyl]-2-furyl}-5-cyano-2-methyl-4H-pyran-3-carboxylate [ACD/IUPAC Name]
Ethyl-(4S)-6-amino-4-{5-[(4-chlor-3-methylphenoxy)methyl]-2-furyl}-5-cyan-2-methyl-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.5±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 845.10
ACD/KOC (pH 5.5): 4329.76
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 846.58
ACD/KOC (pH 7.4): 4337.32
Polar Surface Area: 108 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 318.5±5.0 cm3

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