ChemSpider 2D Image | 1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole | C22H17ClN2

1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole

  • Molecular FormulaC22H17ClN2
  • Average mass344.837 Da
  • Monoisotopic mass344.108032 Da
  • ChemSpider ID571071

More details:






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

1-[(2-Chlorophenyl)(diphenyl)methyl]-1H-pyrazole [ACD/IUPAC Name]
1-[(2-Chlorophényl)(diphényl)méthyl]-1H-pyrazole [French] [ACD/IUPAC Name]
1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole
1-[(2-Chlorphenyl)(diphenyl)methyl]-1H-pyrazol [German] [ACD/IUPAC Name]
1H-Pyrazole, 1-[(2-chlorophenyl)diphenylmethyl]- [ACD/Index Name]
289905-88-0 [RN]
MFCD09842562 [MDL number]
[289905-88-0]
1-((2-Chlorophenyl)diphenylmethyl)-1H-pyrazole
1-(2-Chlorophenyl)diphenyl)methyl]-1H-pyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TRAM-34 [DBID]
C13784 [DBID]
CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy [NC-35605]
    • Safety:

      20/21/22 Novochemy [NC-35605]
      20/21/36/37/39 Novochemy [NC-35605]
      GHS07; GHS09 Novochemy [NC-35605]
      H332; H403 Novochemy [NC-35605]
      IRRITANT Matrix Scientific 096955
      P301+P310; P337+P313 Novochemy [NC-35605]
      R22 Novochemy [NC-35605]
      Warning Novochemy [NC-35605]
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1058
      Ca2+-Activated Potassium Channels Tocris Bioscience 2946
      Ion Channels Tocris Bioscience 2946
      Ion channels/Voltage-gated ion channel/Potassium Channels/Calcium activated (K<sub>Ca</sub>) Hello Bio HB1058
      Membrane Tranporter/Ion Channel; MedChem Express HY-13519
      Potassium Channels Tocris Bioscience 2946
      Potassiun Channel MedChem Express HY-13519
      Potent and highly selective blocker of intermediate conductance Ca2+-activated K+ channels (KCa3.1) (Kd = 20 nM). Exhibits 200-1500-fold selectivity over KV, BKCa, KCa2, Na+, CRAC and Cl- channels. Su ppresses the reactivation of lymphocytes by mitogenic stimuli. Tocris Bioscience 2946
      Potent and highly selective blocker of intermediate conductance Ca2+-activated K+ channels (KCa3.1) (Kd = 20 nM). Exhibits 200-1500-fold selectivity over KV, BKCa, KCa2, Na+, CRAC and Cl- channels. Suppresses the reactivation of lymphocytes by mitogenic stimuli. Tocris Bioscience 2946
      Potent and highly selective KCa3.1 channel blocker Tocris Bioscience 2946
      Potent and selective K<sub>Ca</sub>3.1 channel blocker (IC<sub>50</sub> = 18 nM and K<sub>d</sub> = 20 nM). Exhibits approx 200 to 1,500-fold less effect at K<sub>v</sub>1.1-1.5, K<sub>v</sub>3.1, K<sub>v</sub>4.2, K<sub>ir</sub>2.1 and K<sub>Ca</sub>1.1 channels. Displays anti-tumor properties and suppresses T-cell mitogenesis. Blood brain barrier and membrane permeable. Hello Bio HB1058
      Potent, selective K<sub>Ca</sub>3.1 channel blocker Hello Bio HB1058
      TRAM-34 is a highly selective blocker of intermediate conductance Ca2+-activated K+ channels (KCa3.1) (Kd = 20 nM). MedChem Express http://www.medchemexpress.com/tram-34.html
      TRAM-34 is a highly selective blocker of intermediate conductance Ca2+-activated K+ channels (KCa3.1) (Kd = 20 nM). ;IC50 value: 20 nM (Kd) [1];Target: KCa3.1;In vitro: TRAM-34 inhibits the cloned and the native IKCa1 channel in human T lymphocytes with a K(d) of 20-25 nM and is 200- to 1,500-fold selective over other ion channels. Using TRAM-34, we show that blocking IKCa1 in human lymphocytes, in the absence of P450-inhibition, results in suppression of mitogen-stimulated [(3)H]thymidine incorporation of preactivated lymphocytes with EC(50)-values of 100 nM-1 microM depending on the donor [1]. TRAM-34, a specific inhibitor of K(Ca)3.1 channels increased or decreased cell proliferation depending on the concentration. At intermediate concentrations (3-10 microM) TRAM-34 increased cell proliferation, whereas at higher concentrations (20-100 microM) TRAM-34 decreased cell proliferation [2].;In vivo: small molecule KCa3.1 blocker TRAM-34 effectively penetrates into the brain and achi MedChem Express HY-13519

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7952.82
ACD/KOC (pH 5.5): 21556.26
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7953.47
ACD/KOC (pH 7.4): 21558.03
Polar Surface Area: 18 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 302.8±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-007 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):  0.02984
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -5.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4732
   Biowin2 (Non-Linear Model)     :   0.1162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0624  (months      )
   Biowin4 (Primary Survey Model) :   3.0412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1003
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0864
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 12.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2370 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.641E+006
      Log Koc:  6.215 

 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 = 4.122 (BCF = 1.325e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.542E+004  hours   (1476 days)
    Half-Life from Model Lake : 3.865E+005  hours   (1.611E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.0419          5.55         1000       
   Water     2.21            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  59.8            1.3e+004     0          
     Persistence Time: 4.46e+003 hr




                    

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