ChemSpider 2D Image | Atipamezole | C14H16N2

Atipamezole

  • Molecular FormulaC14H16N2
  • Average mass212.290 Da
  • Monoisotopic mass212.131348 Da
  • ChemSpider ID64427

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

104054-27-5 [RN]
1H-imidazole, 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-
1H-Imidazole, 5-(2-ethyl-2,3-dihydro-1H-inden-2-yl)- [ACD/Index Name]
4-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazol [German] [ACD/IUPAC Name]
4-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole [ACD/IUPAC Name]
4-(2-Éthyl-2,3-dihydro-1H-indén-2-yl)-1H-imidazole [French] [ACD/IUPAC Name]
6144
Antisedan [Trade name]
Atipamezol [Spanish]
More...

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

03N9U5JAF6 [DBID]
MPV 1248 [DBID]
D03002 [DBID]
MPV-1248 [DBID]
UNII:03N9U5JAF6 [DBID]
UNII-03N9U5JAF6 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-12380A
      Atipamezole(MPV1248) is an alpha-adrenoceptor antagonist with high affinity and selectivity for the alpha 2-receptor. MedChem Express
      Atipamezole(MPV1248) is an alpha-adrenoceptor antagonist with high affinity and selectivity for the alpha 2-receptor.; IC50 value:; Target: alpha2-adrenoceptor antagonist; in vitro: The alpha2-adrenoceptor antagonist atipamezole was a potent inhibitor of aldosterone release (range 10-1000 nM) [1]. MedChem Express HY-12380A
      Atipamezole(MPV1248) is an alpha-adrenoceptor antagonist with high affinity and selectivity for the alpha 2-receptor.;IC50 value:;Target: alpha2-adrenoceptor antagonist;In vitro: The alpha2-adrenoceptor antagonist atipamezole was a potent inhibitor of aldosterone release (range 10-1000 nM) [1]. In receptor binding studies [( 3H]-clonidine and [3H]-prazosin displacement) an alpha 2/alpha 1 selectivity ratio of 8526 was obtained for atipamezole, while idazoxan and yohimbine showed ratios of 27 and 40, respectively. Atipamezole had also about a 100 times higher affinity on alpha 2-adrenoceptors than the reference compounds [3].;In vivo: In vivo studies of [3H]atipamezole demonstrated good penetration into the brain (0.3-1.8% injected dose/g at 5 min, depending upon brain region). In addition, [3H]atipamezole displayed rapid in vivo clearance of nonspecific binding such that at 1 h following an i.v. injection of the drug (100 microCi/animal, rat tail vein administration) the pattern MedChem Express HY-12380A
      GPCR/G protein MedChem Express HY-12380A
      GPCR/G protein; MedChem Express HY-12380A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 367.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 178.0±5.7 °C
Index of Refraction: 1.595
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 9.01
ACD/KOC (pH 5.5): 59.53
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 225.86
ACD/KOC (pH 7.4): 1491.69
Polar Surface Area: 29 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 190.3±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-007  (Modified Grain method)
    Subcooled liquid VP: 7.96E-006 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):  11.66
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8849 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -4.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5719
   Biowin2 (Non-Linear Model)     :   0.3601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3679
 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):  0.00106 Pa (7.96E-006 mm Hg)
  Log Koa (Koawin est  ): 8.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.000203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0926 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0021 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6710
      Log Koc:  3.827 

 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 = 2.465 (BCF = 292)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2241  hours   (93.36 days)
    Half-Life from Model Lake : 2.456E+004  hours   (1024 days)

 Removal In Wastewater Treatment:
    Total removal:              35.34  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.96  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           2.92         1000       
   Water     16.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  5.02            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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