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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
Not available
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors 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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