ChemSpider 2D Image | GR-113808 | C19H27N3O4S

GR-113808

  • Molecular FormulaC19H27N3O4S
  • Average mass393.500 Da
  • Monoisotopic mass393.172241 Da
  • ChemSpider ID106623

More details:






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

(1-{2-[(Methylsulfonyl)amino]ethyl}-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
(1-{2-[(Methylsulfonyl)amino]ethyl}-4-piperidinyl)methyl-1-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
(1-{2-[(Methylsulfonyl)amino]ethyl}piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate
144625-51-4 [RN]
1H-Indole-3-carboxylic acid, 1-methyl-, [1-[2-[(methylsulfonyl)amino]ethyl]-4-piperidinyl]methyl ester [ACD/Index Name]
1-Méthyl-1H-indole-3-carboxylate de (1-{2-[(méthylsulfonyl)amino]éthyl}-4-pipéridinyl)méthyle [French] [ACD/IUPAC Name]
ZT350OYT3I
(1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate
(1-(2-(methylsulfonylamino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
[1-(2-methanesulfonamidoethyl)-4-piperidyl]methyl 1-methylindole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GR 113808 [DBID]
GR-113808 [DBID] [Wiki]
EU-0100282 [DBID]
G5918_SIGMA [DBID]
GR 125487 [DBID]
Lopac-G-5918 [DBID]
NCGC00015477-01 [DBID]
NCGC00025110-01 [DBID]
Tocris-1322 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of GlaxoSmithKline Tocris Bioscience 1322
    • Chemical Class:

      An indolyl carboxylate ester obtained by formal condensation between the carboxy group of 1-methylindole-3-carboxylic acid with the hydroxy group of <element>N</element>-{2-[4-(hydroxymethyl)piperidin -1-yl]ethyl}methanesulfonamide. ChEBI CHEBI:73380
    • Bio Activity:

      5-HT Receptors Tocris Bioscience 1322
      5-HT4 Receptors Tocris Bioscience 1322
      7-TM Receptors Tocris Bioscience 1322
      Potent, selective 5-HT4 antagonist Tocris Bioscience 1322
      Potent, selective 5-HT4 receptor antagonist (pKB = 9.43 in human colonic muscle, and Kd = 0.15 nM for binding to cloned human 5-HT4 receptors). Displays > 300-fold selectivity over 5-HT1A, 5-HT1B, 5-H T2A, 5-HT2C and 5-HT3 receptors. Tocris Bioscience 1322
      Potent, selective 5-HT4 receptor antagonist (pKB = 9.43 in human colonic muscle, and Kd = 0.15 nM for binding to cloned human 5-HT4 receptors). Displays > 300-fold selectivity over 5-HT1A, 5-HT1B, 5-HT2A, 5-HT2C and 5-HT3 receptors. Tocris Bioscience 1322

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.3±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.9±30.9 °C
Index of Refraction: 1.614
Molar Refractivity: 105.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.83
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 12.69
ACD/KOC (pH 7.4): 142.85
Polar Surface Area: 89 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 301.4±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-011  (Modified Grain method)
    Subcooled liquid VP: 6.54E-009 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):  264.5
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.455E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -12.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5291
   Biowin2 (Non-Linear Model)     :   0.3269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2150  (months      )
   Biowin4 (Primary Survey Model) :   3.2210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0819
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0658
 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):  8.72E-007 Pa (6.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44 
       Octanol/air (Koa) model:  256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9902 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.506E+004
      Log Koc:  4.741 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.204 (BCF = 16)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.681E+011  hours   (7.003E+009 days)
    Half-Life from Model Lake : 1.834E+012  hours   (7.64E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       8.1e-006        1.53         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

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