ChemSpider 2D Image | (~2~H_5_)Phenyl(~2~H_2_)methyl 2-({[trans-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate | C23H20D7N3O4

(2H5)Phenyl(2H2)methyl 2-({[trans-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate

  • Molecular FormulaC23H20D7N3O4
  • Average mass416.521 Da
  • Monoisotopic mass416.244080 Da
  • ChemSpider ID107451135

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2H5)Phenyl(2H2)methyl 2-({[trans-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate [ACD/IUPAC Name]
(2H5)Phenyl(2H2)methyl-2-({[trans-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoat [German] [ACD/IUPAC Name]
2-({[trans-4-(Carbamimidamidométhyl)cyclohexyl]carbonyl}oxy)benzoate de (2H5)phényl(2H2)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[trans-4-[[(aminoiminomethyl)amino]methyl]cyclohexyl]carbonyl]oxy]-, phenyl-d5-methyl-d2 ester [ACD/Index 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: 550.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.9±29.6 °C
Index of Refraction: 1.612
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 12.80
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 12.82
Polar Surface Area: 115 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 322.9±7.0 cm3

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