ChemSpider 2D Image | C-1 | C13H15N3O2S

C-1

  • Molecular FormulaC13H15N3O2S
  • Average mass277.342 Da
  • Monoisotopic mass277.088501 Da
  • ChemSpider ID3424

More details:

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

1-(5-Isoquinolinylsulfonyl)piperazine
1-(5-Isoquinolinylsulfonyl)-piperazine
5-(1-Piperazinylsulfonyl)isochinolin [German] [ACD/IUPAC Name]
5-(1-Pipérazinylsulfonyl)isoquinoléine [French] [ACD/IUPAC Name]
5-(1-Piperazinylsulfonyl)isoquinoline [ACD/IUPAC Name]
5-(Piperazin-1-ylsulfonyl)isoquinoline
5-(piperazine-1-sulfonyl)isoquinoline
84468-24-6 [RN]
C-1
Isoquinoline, 5-(1-piperazinylsulfonyl)- [ACD/Index Name]
More...

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

AIDS059219 [DBID]
AIDS-059219 [DBID]
HA 100 | [DBID]
HA-100 [DBID]
MEN 10210 | [DBID]
NCGC00024641-01 [DBID]
Tocris-0543 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Broad Spectrum Protein Kinase Inhibitors Tocris Bioscience 543
      Enzymes Tocris Bioscience 543
      Inhibitor of protein kinase C. Vasodilator. Tocris Bioscience 0543, 543
      Inhibits PKG, PKA and PKC Tocris Bioscience 543
      Kinases Tocris Bioscience 543
      Protein Kinase C Tocris Bioscience 543
      Protein kinase C inhibitor Tocris Bioscience 0543, 543
      Protein kinase inhibitor. Inhibits PKG, PKA and PKC (IC50 values are 4, 8 and 12 ?M, respectively). Widely used as a ROCK inhibitor. Increases efficiency of human fibroblast reprogramming with PD 0325901 (Cat.No 4192), CHIR 99021 (Cat.No 4432), A 83-01 (Cat.No 2939) and hLIF. Improves survival of human pluripotent stem cells in culture. Tocris Bioscience 543

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.6±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 74.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 26.73
Polar Surface Area: 71 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 208.2±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  5.504e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.623e+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 :   3.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.547E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -11.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7693
   Biowin2 (Non-Linear Model)     :   0.5450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0485
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0393
 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):  9.31E-005 Pa (6.98E-007 mm Hg)
  Log Koa (Koawin est  ): 12.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.5534 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.303E+004
      Log Koc:  4.115 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.834E+010  hours   (1.181E+009 days)
    Half-Life from Model Lake : 3.092E+011  hours   (1.288E+010 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       1.21e-006       2.39         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement