ChemSpider 2D Image | 3-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione | C23H25N5O3

3-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione

  • Molecular FormulaC23H25N5O3
  • Average mass419.476 Da
  • Monoisotopic mass419.195740 Da
  • ChemSpider ID3231561

More details:

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

1H-Pyrimido[5,4-b]indole-2,4(3H,5H)-dione, 3-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
3-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
3-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}-1H-pyrimido[5,4-b]indol-2,4(3H,5H)-dion [German] [ACD/IUPAC Name]
3-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione [ACD/IUPAC Name]
3-{2-[4-(2-Méthoxyphényl)-1-pipérazinyl]éthyl}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione [French] [ACD/IUPAC Name]
3-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione
[133399-65-2] [RN]
133399-65-2 [RN]
2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4,9-dihydro-2,4,9-triaza-fluorene-1,3-dione
3-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00024664-01 [DBID]
Tocris-0581 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ?1 ligand Tocris Bioscience 0581, 581
      7-TM Receptors Tocris Bioscience 581
      Adrenergic Alpha-1 Receptors Tocris Bioscience 581
      Adrenergic Receptors Tocris Bioscience 581
      alpha1 ligand Tocris Bioscience 581
      Very potent ligand for ?1 sites (Ki for displacement of prazosin = 0.2 nM). Displays different binding properties for each ?1 subtype (pKi values are 8.74, 9.44 and 9.57 for ?1B, ?1D and ?1A adrenocep tors respectively). Also binds to 5-HT1A sites (Ki = 50 nM). Tocris Bioscience 0581
      Very potent ligand for ?1 sites (Ki for displacement of prazosin = 0.2 nM). Displays different binding properties for each ?1 subtype (pKi values are 8.74, 9.44 and 9.57 for ?1B, ?1D and ?1A adrenoceptors respectively). Also binds to 5-HT1A sites (Ki = 50 nM). Tocris Bioscience 581
      Very potent ligand for alpha1 sites (Ki for displacement of prazosin = 0.2 nM). Displays different binding properties for each alpha1 subtype (pKi values are 8.74, 9.44 and 9.57 for alpha1B, alpha1D and alpha1A adrenoceptors respectively). Also binds to 5-HT1A sites (Ki = 50 nM). Tocris Bioscience 581

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 4.09
ACD/KOC (pH 5.5): 33.18
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 107.67
ACD/KOC (pH 7.4): 873.95
Polar Surface Area: 81 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 319.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-016  (Modified Grain method)
    Subcooled liquid VP: 3.56E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.3
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7257 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -19.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2692
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7044  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7436  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2664
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4067
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.75E-011 Pa (3.56E-013 mm Hg)
  Log Koa (Koawin est  ): 22.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E+004 
       Octanol/air (Koa) model:  4.16E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 452.7309 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.010 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.469E+004
      Log Koc:  4.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.266 (BCF = 18.44)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.342E+018  hours   (9.759E+016 days)
    Half-Life from Model Lake : 2.555E+019  hours   (1.065E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.08e-009       0.567        1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.9e+003 hr

Click to predict properties on the Chemicalize site


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