ChemSpider 2D Image | Natural Product Reagent A | C14H16BNO

Natural Product Reagent A

  • Molecular FormulaC14H16BNO
  • Average mass225.094 Da
  • Monoisotopic mass225.132492 Da
  • ChemSpider ID1540

More details:






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

208-366-5 [EINECS]
2-Aminoethoxydiphenylborane
2-AMINOETHOXYDIPHENYLBORATE
2-Aminoethyl diphenylborinate [ACD/IUPAC Name]
2-Aminoethyl-diphenylborinat [German] [ACD/IUPAC Name]
2-Aminoethyldiphenylborinate
524-95-8 [RN]
Borinic acid, B,B-diphenyl-, 2-aminoethyl ester [ACD/Index Name]
Borinic acid, diphenyl-, 2-aminoethyl ester (9CI)
Diphénylborinate de 2-aminoéthyle [French] [ACD/IUPAC Name]
More...

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

E4ES684O93 [DBID]
42810_FLUKA [DBID]
AIDS097103 [DBID]
AIDS-097103 [DBID]
BRN 2942273 [DBID]
D9754_SIGMA [DBID]
MFCD00014823 [DBID]
NCGC00025055-01 [DBID]
NSC 17107 [DBID]
NSC17107 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A16606
      26-36/37 Alfa Aesar A16606
      H302-H315-H319-H335 Alfa Aesar A16606
      Harmful/Irritant/Moisture Sensitive/Light Sensitive/Store under Argon/Store at -20?C SynQuest 8660-1-98
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16606
      Warning Alfa Aesar A16606
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A16606
    • Chemical Class:

      An organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. ChEBI CHEBI:131184
    • Therapeutical Effect:

      Ca release inhibitor, angiogensin II inhibitor Microsource [01505159]
      intracellular modulator of IP3 Ca release Microsource [01505120]
    • Compound Source:

      synthetic Microsource [01505120]
      synthetic; 2APB Microsource [01505159]
    • Bio Activity:

      A functional and membrane permeable D-myo-inositol 1,4,5-trisphosphate (IP3) receptor antagonist (IC50 = 42 ?M). Stimulates store-operated calcium (SOC) release at low concentrations (< 10 ?M) and inh ibits it at higher concentrations (up to 50 ?M). Increases STIM-Orai channel conductance and limits ion selectivity. Modulator of TRP channels; blocks TRPC1, TRPC3, TRPC5, TRPC6, TRPV6, TRPM3, TRPM7, TRPM8 and TRPP2 and at higher concentrations stimulates TRPV1, TRPV2 and TRPV3. Also blocks specific gap channel subtypes. Tocris Bioscience 1224
      A functional and membrane permeable D-myo-inositol 1,4,5-trisphosphate (IP3) receptor antagonist (IC50 = 42 ?M). Stimulates store-operated calcium (SOC) release at low concentrations (< 10 ?M) and inhibits it at higher concentrations (up to 50 ?M). Increases STIM-Orai channel conductance and limits ion selectivity. Modulator of TRP channels; blocks TRPC1, TRPC3, TRPC5, TRPC6, TRPV6, TRPM3, TRPM7, TRPM8 and TRPP2 and at higher concentrations stimulates TRPV1, TRPV2 and TRPV3. Also blocks specific gap channel subtypes. Tocris Bioscience 1224
      A functional and membrane permeable D-myo-inositol 1,4,5-trisphosphate (IP3) receptor antagonist (IC50 = 42 muM). Stimulates store-operated calcium (SOC) release at low concentrations (< 10 muM) and inhibits it at higher concentrations (up to 50 muM). Increases STIM-Orai channel conductance and limits ion selectivity. Modulator of TRP channels; blocks TRPC1, TRPC3, TRPC5, TRPC6, TRPV6, TRPM3, TRPM7, TRPM8 and TRPP2 and at higher concentrations stimulates TRPV1, TRPV2 and TRPV3. Also blocks specific gap channel subtypes. Tocris Bioscience 1224
      Calcium Channels Tocris Bioscience 1224
      Ion Channels Tocris Bioscience 1224
      IP3 receptor antagonist. Also TRP channel modulator Tocris Bioscience 1224
      IP3 Receptors Tocris Bioscience 1224

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

Density: 1.0±0.1 g/cm3
Boiling Point: 325.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.6±25.7 °C
Index of Refraction: 1.560
Molar Refractivity: 69.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.51
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 19.04
ACD/KOC (pH 7.4): 179.32
Polar Surface Area: 35 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 215.3±5.0 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-006  (Modified Grain method)
    MP  (exp database):  192-194 deg C
    Subcooled liquid VP: 0.000286 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):  5646
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2134.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0504
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7702  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2568
   Biowin6 (MITI Non-Linear Model):   0.1000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5474
 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):  0.0381 Pa (0.000286 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00283 
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3092 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.412E+004
      Log Koc:  4.974 

 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 = 0.892 (BCF = 7.802)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.303E+006  hours   (1.376E+005 days)
    Half-Life from Model Lake : 3.603E+007  hours   (1.501E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00515         4.12         1000       
   Water     22.2            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 711 hr




                    

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