ChemSpider 2D Image | (7aS,11aS)-4-(1-Piperazinyl)-5,6,7a,8,9,10,11,11a-octahydro[1]benzofuro[2,3-h]quinazolin-2-amine | C18H25N5O

(7aS,11aS)-4-(1-Piperazinyl)-5,6,7a,8,9,10,11,11a-octahydro[1]benzofuro[2,3-h]quinazolin-2-amine

  • Molecular FormulaC18H25N5O
  • Average mass327.424 Da
  • Monoisotopic mass327.205902 Da
  • ChemSpider ID24606035

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7aS,11aS)-4-(1-Piperazinyl)-5,6,7a,8,9,10,11,11a-octahydro[1]benzofuro[2,3-h]chinazolin-2-amin [German] [ACD/IUPAC Name]
(7aS,11aS)-4-(1-Piperazinyl)-5,6,7a,8,9,10,11,11a-octahydro[1]benzofuro[2,3-h]quinazolin-2-amine [ACD/IUPAC Name]
(7aS,11aS)-4-(1-Pipérazinyl)-5,6,7a,8,9,10,11,11a-octahydro[1]benzofuro[2,3-h]quinazolin-2-amine [French] [ACD/IUPAC Name]
(7aS,11aS)-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydro[1]benzofuro[2,3-h]quinazolin-2-amine
Benzofuro[2,3-h]quinazolin-2-amine, 5,6,7a,8,9,10,11,11a-octahydro-4-(1-piperazinyl)-, (7aS,11aS)- [ACD/Index Name]
[1082954-71-9] [RN]
1082954-71-9 [RN]
A 987306
A-987306
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL519240/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UN2811 [DBID]
UNII-6BVK16R925 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3640
      Histamine H4 Receptors Tocris Bioscience 3640
      Histamine Receptors Tocris Bioscience 3640
      Potent and selective H4 receptor antagonist Tocris Bioscience 3640
      Potent histamine H4 receptor antagonist (pKi values are 8.24 and 8.47 in human and rat H4 receptors respectively). Displays 162-fold, 620-fold, and > 1600-fold selectivity over human H3, H1 and H2 rec eptors. Blocks zymosan-induced neutrophil reflux and attenuates thermal hypersensitivity in vivo (ED50 = 42 ?mol/kg, ip). Tocris Bioscience 3640
      Potent histamine H4 receptor antagonist (pKi values are 8.24 and 8.47 in human and rat H4 receptors respectively). Displays 162-fold, 620-fold, and > 1600-fold selectivity over human H3, H1 and H2 receptors. Blocks zymosan-induced neutrophil reflux and attenuates thermal hypersensitivity in vivo (ED50 = 42 ?mol/kg, ip). Tocris Bioscience 3640
      Potent histamine H4 receptor antagonist (pKi values are 8.24 and 8.47 in human and rat H4 receptors respectively). Displays 162-fold, 620-fold, and > 1600-fold selectivity over human H3, H1 and H2 receptors. Blocks zymosan-induced neutrophil reflux and attenuates thermal hypersensitivity in vivo (ED50 = 42 mumol/kg, ip). Tocris Bioscience 3640

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.2±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 26.63
Polar Surface Area: 76 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 246.5±5.0 cm3

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