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Search term: DATA_SOURCE in ('Adrian Hobson')

ChemSpider 2D Image | A-971432 | C18H17Cl2NO3


  • Molecular FormulaC18H17Cl2NO3
  • Average mass366.238 Da
  • Monoisotopic mass365.058563 Da
  • ChemSpider ID35523147

More details:

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

1-{4-[(3,4-Dichlorbenzyl)oxy]benzyl}-3-azetidincarbonsäure [German] [ACD/IUPAC Name]
1-{4-[(3,4-Dichlorobenzyl)oxy]benzyl}-3-azetidinecarboxylic acid [ACD/IUPAC Name]
3-Azetidinecarboxylic acid, 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]- [ACD/Index Name]
A-971432 [Wiki]
Acide 1-{4-[(3,4-dichlorobenzyl)oxy]benzyl}-3-azétidinecarboxylique [French] [ACD/IUPAC Name]
1240308-45-5 [RN]
A 971432
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5766
      Potent and selective S1P5 agonist Tocris Bioscience 5766
      Potent and selective S1P5 agonist (EC50 values are 4.1 and 5.7 nM in cAMP and GTP?S assays, respectively). Exhibits 60-fold selectivity over S1P1, and >1,600-fold selectivity over S1P2-4, and a panel of 129 kinases and 79 receptors. Improves blood-brain barrier integrity in vitro and reverses age-related cognitive decline in vivo. Orally available. Tocris Bioscience 5766
      Sphingosine-1-phosphate Receptors Tocris Bioscience 5766

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 268.3±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 9.45
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 9.36
Polar Surface Area: 50 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 261.2±3.0 cm3

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