ChemSpider 2D Image | Brimonidine | C11H10BrN5

Brimonidine

  • Molecular FormulaC11H10BrN5
  • Average mass292.135 Da
  • Monoisotopic mass291.011963 Da
  • ChemSpider ID2341

More details:

Featured data source
The Merck Index Online

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

59803-98-4 [RN]
5-Brom-N-(4,5-dihydro-1H-imidazol-2-yl)-6-chinoxalinamin [German] [ACD/IUPAC Name]
5-brom-n-(4,5-dihydro-1h-imidazol-2-yl)chinoxalin-6-amin [German]
5-Bromo-N-(2-imidazolin-2-yl)-6-quinoxalinamine
5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine [ACD/IUPAC Name]
5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine [French] [ACD/IUPAC Name]
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine
6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)- [ACD/Index Name]
brimonidina [Spanish] [INN]
Brimonidine [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6863 [DBID]
UK 14,304 [DBID]
AGN 190342 [DBID]
AGN-190342 [DBID]
BRN 0751629 [DBID]
C07886 [DBID]
EU-0101216 [DBID]
Lopac-U-104 [DBID]
MLS000069370 [DBID]
NCGC00016069-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Organobromide; Amide; Bromide Compound; Drug; Adrenergic alpha-Agonist; Antihypertensive Agent; Metabolite; EENT Preparation; Synthetic Compound; Adrenergic alpha-2 Receptor Agonist Toxin, Toxin-Target Database T3D3487

    • Safety:

      D11AX21 Wikidata Q577377
      S01EA05 Wikidata Q577377

    • Bio Activity:

      ?2 agonist Tocris Bioscience 0425, 425
      7-TM Receptors Tocris Bioscience 425
      Adrenergic Alpha-2 Receptors Tocris Bioscience 425
      Adrenergic Receptor MedChem Express HY-B0659
      Adrenergic Receptors Tocris Bioscience 425
      alpha2 agonist Tocris Bioscience 425
      Full ?2 adrenergic agonist. Centrally active following systemic administration in vivo. Also available as part of the ?2-Adrenoceptor Tocriset? and Mixed Adrenergic Tocriset?. Water soluble salt version UK 14,304 tartrate (Cat. No. 2466) also available. Tocris Bioscience 425
      Full ?2 adrenergic agonist. Centrally active following systemic administration in vivo. Also available as part of the ?2-Adrenoceptor Tocriset™ and Mixed Adrenergic Tocriset™. Water soluble salt versi on UK 14,304 tartrate (Cat. No. 2466) also available. Tocris Bioscience 0425
      Full alpha2 adrenergic agonist. Centrally active following systemic administration in vivo. Also available as part of the alpha2-Adrenoceptor Tocriset? and Mixed Adrenergic Tocriset?. Water soluble salt version UK 14,304 tartrate (Cat. No. 2466) also available. Tocris Bioscience 425
      Full alpha2 adrenergic agonist. Centrally active following systemic administration in vivo. Available as part of the alpha2-Adrenoceptor Tocriset? and Mixed Adrenergic Tocriset?. Water-soluble Salt also available. Tocris Bioscience 425
      GPCR/G protein MedChem Express HY-B0659
      GPCR/G protein; MedChem Express HY-B0659
      UK 14,304 is a full ?2-adrenergic receptor (?2-AR) agonist.; Target: ?2-adrenergic Receptor; [3H]UK 14,034 is a full agonist at alpha 2-adrenergic receptors. MedChem Express HY-B0659

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

Density: 1.8±0.1 g/cm3
Boiling Point: 432.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.4±31.5 °C
Index of Refraction: 1.798
Molar Refractivity: 68.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.68
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 32.79
Polar Surface Area: 62 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 66.1±7.0 dyne/cm
Molar Volume: 160.3±7.0 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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.34E-008 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):  4388
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8545e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.461E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -13.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2644
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0756
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0635
 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):  1.11E-005 Pa (8.34E-008 mm Hg)
  Log Koa (Koawin est  ): 14.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  39.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6591 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5274
      Log Koc:  3.722 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+012  hours   (7.214E+010 days)
    Half-Life from Model Lake : 1.889E+013  hours   (7.87E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.2e-007        3.39         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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