Tri-tert-butyl 2,2′,2”-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate C26H50N4O6 structure – Flashcards

Flashcard maker : Richard Molina

Molecular Formula C26H50N4O6
Average mass 514.698 Da
Density 1.0±0.1 g/cm3
Boiling Point 561.6±50.0 °C at 760 mmHg
Flash Point 293.4±30.1 °C
Molar Refractivity 139.7±0.3 cm3
Polarizability 55.4±0.5 10-24cm3
Surface Tension 33.9±3.0 dyne/cm
Molar Volume 503.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-12692
      10Mm in DMSO MedChem Express http://www.medchemexpress.com/Prucalopride-succinate.html, HY-12692
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar H26736
      36/37/38 Alfa Aesar H26736
      H315-H319-H335 Alfa Aesar H26736
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26736
      Warning Alfa Aesar H26736
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H26736
    • Bio Activity:

      DOTA tert-Butyl ester is a benxyl derivative of the cyclic tosamide; can be nitrated directly; is more convenient to incorporate the nitro group after deprotection lithium aluminum hydride. MedChem Express http://www.medchemexpress.com/Prucalopride-succinate.html, HY-12692
      Others MedChem Express HY-12692

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 561.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.467
Molar Refractivity: 139.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 20.16
ACD/KOC (pH 7.4): 137.53
Polar Surface Area: 101 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 503.5±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New