ChemSpider 2D Image | 5-Chloro-2-{(2E)-2-[phenyl(2-pyridinyl)methylene]hydrazino}pyridine | C17H13ClN4

5-Chloro-2-{(2E)-2-[phenyl(2-pyridinyl)methylene]hydrazino}pyridine

  • Molecular FormulaC17H13ClN4
  • Average mass308.765 Da
  • Monoisotopic mass308.082886 Da
  • ChemSpider ID5011685
  • Double-bond stereo - Double-bond stereo


More details:






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

5-Chlor-2-{(2E)-2-[phenyl(2-pyridinyl)methylen]hydrazino}pyridin [German] [ACD/IUPAC Name]
5-Chloro-2-{(2E)-2-[phenyl(2-pyridinyl)methylene]hydrazino}pyridine [ACD/IUPAC Name]
5-Chloro-2-{(2E)-2-[phényl(2-pyridinyl)méthylène]hydrazino}pyridine [French] [ACD/IUPAC Name]
Methanone, phenyl-2-pyridinyl-, 2-(5-chloro-2-pyridinyl)hydrazone, (E)- [ACD/Index Name]
(E)-5-chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)pyridine
(E,E)-2-(5-chloro-2-pyridinyl)hydrazone phenyl-2-pyridinyl-methanone
[199596-05-9]
199596-05-9 [RN]
5-chloro-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]pyridin-2-amine
JIB 04
More...
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      100 mM in DMSO ; 100mM in ethanol ; MedChem Express HY-13953
      DMSO 11.2 mg/mL; Water <1 mg/mL MedChem Express HY-13953
      Soluble in 0.1N HCl(aq) and DMSO Axon Medchem 2160
      Soluble to 100 mM in DMSO and to 50 mM in 1eq. HCl Tocris Bioscience 4972
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2160
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2160
      no pictogram Axon Medchem 2160
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2160
      Warning Axon Medchem 2160
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-13953
      Histone Demethylase MedChem Express HY-13953
      JIB-04 is a pan-selective Jumonji histone demethylase inihibitor with IC50 of 230, 340, 855, 445, 435, 1100, and 290 nM for JARID1A, JMJD2E, JMJD3, JMJD2A, JMJD2B, JMJD2C, and JMJD2D, respectively. MedChem Express
      JIB-04 is a pan-selective Jumonji histone demethylase inihibitor with IC50 of 230, 340, 855, 445, 435, 1100, and 290 nM for JARID1A, JMJD2E, JMJD3, JMJD2A, JMJD2B, JMJD2C, and JMJD2D, respectively.; IC50 Value: 230 nM (for JARID1A); 340 nM (for JMJD2E); 855 nM (for JMJD3) 445 nM (for JMJD2A); 435 nM (for JMJD2B); 1100 nM (for JMJD2C); 290 nM (for JMJD2D) [1]; Target: Jumonji Histone Demethylase; in vitro: JIB-04 induces transcriptional changes in a cancer-selective manner, including the downregulation of proliferative genes and the upregulation of the anti-proliferative/pro-apoptotic genes. MedChem Express HY-13953
      Pan Jumonji histone demethylase inhibitor (IC50 values are 230, 340, 435, 445, 855 and 1100 nM for JARID1A, JMJD2E, JMJD2B, JMJD2A, JMJD3 and JMJD2C respectively). Exhibits negligible activity at PHD2 and TET1. Selectively blocks cancer cell growth in vitro and diminishes tumor growth in H358 and A549 mouse xenograft models in vivo. Prolongs survival in a mouse model of breast cancer. Tocris Bioscience 4972
      Pan Jumonji inhibitor; active in vivo Tocris Bioscience 4972

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.8±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 699.66
ACD/KOC (pH 5.5): 3772.91
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 706.82
ACD/KOC (pH 7.4): 3811.54
Polar Surface Area: 50 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 248.9±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  5.702
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.028E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2371
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9039  (months      )
   Biowin4 (Primary Survey Model) :   3.2043  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1687
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7890
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 15.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4743 E-12 cm3/molecule-sec
      Half-Life =     1.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.009E+005
      Log Koc:  5.603 

 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 = 2.259 (BCF = 181.5)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.444E+010  hours   (1.018E+009 days)
    Half-Life from Model Lake : 2.666E+011  hours   (1.111E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       3.45e-007       34.3         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form