ChemSpider 2D Image | benzyl cetraxate | C24H29NO4

benzyl cetraxate

  • Molecular FormulaC24H29NO4
  • Average mass395.491 Da
  • Monoisotopic mass395.209656 Da
  • ChemSpider ID21864808

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[3-(Benzyloxy)-3-oxopropyl]phenyl trans-4-(aminomethyl)cyclohexanecarboxylate [ACD/IUPAC Name]
4-[3-(Benzyloxy)-3-oxopropyl]phenyl-trans-4-(aminomethyl)cyclohexancarboxylat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[[[trans-4-(aminomethyl)cyclohexyl]carbonyl]oxy]-, phenylmethyl ester [ACD/Index Name]
benzyl cetraxate
trans-4-(Aminométhyl)cyclohexanecarboxylate de 4-[3-(benzyloxy)-3-oxopropyl]phényle [French] [ACD/IUPAC Name]
2789690 [Beilstein]
4-(3-benzyloxy-3-oxopropyl)phenyl (1r,4r)-4-(aminomethyl)cyclohexanecarboxylate
Cetraxate benzyl ester

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

C03256 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 174.9±22.3 °C
Index of Refraction: 1.563
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.26
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.96
Polar Surface Area: 79 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 344.3±3.0 cm3

Click to predict properties on the Chemicalize site


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