ChemSpider 2D Image | ipsapirone | C19H23N5O3S

ipsapirone

  • Molecular FormulaC19H23N5O3S
  • Average mass401.483 Da
  • Monoisotopic mass401.152161 Da
  • ChemSpider ID51365

More details:

Featured data source
The Merck Index Online

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

1,1-Dioxyde de 2-{4-[4-(2-pyrimidinyl)-1-pipérazinyl]butyl}-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3(2H)-one, 2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, 1,1-dioxide [ACD/Index Name]
2-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-1,2-benzisothiazolin-3(2H)-one 1,1-Dioxide
2-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-1,2-benzothiazol-3(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
2-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide [ACD/IUPAC Name]
2-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide
2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1??,2-benzothiazole-1,1,3-trione
6J9B11MN0K
95847-70-4 [RN]
BAY q 7821
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5774 [DBID]
BRN 5486134 [DBID]
CCRIS 4693 [DBID]
NCGC00025315-01 [DBID]
Tocris-1869 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      5-HT Receptors Tocris Bioscience 1869
      5-HT1 Receptors Tocris Bioscience 1869
      7-TM Receptors Tocris Bioscience 1869
      Biochemicals & small molecules/Agonists & activators Hello Bio HB1699
      Receptors & Transporters/G protein coupled receptors/5-HT/5-HT<sub>1</sub>/5-HT<sub>1A</sub> Hello Bio HB1699
      Selective 5-HT<sub>1A</sub> agonist Hello Bio HB1699
      Selective 5-HT<sub>1A</sub> receptor agonist (K<sub>i</sub> = 10 nM). Shows anxiolytic actions. Active <em>in vivo</em>. Hello Bio HB1699
      Selective 5-HT1A agonist Tocris Bioscience 1869
      Selective 5-HT1A receptor agonist (Ki = 10 nM). Anxiolytic in vivo. Tocris Bioscience 1869

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.7±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 105.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.17
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 53.66
Polar Surface Area: 95 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 298.5±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.5E-010 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):  6.877
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.914E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1459
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8023  (months      )
   Biowin4 (Primary Survey Model) :   2.6925  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3178
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3577
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 14.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.6237 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1786
      Log Koc:  3.252 

 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 = 0.732 (BCF = 5.398)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.861E+011  hours   (1.192E+010 days)
    Half-Life from Model Lake : 3.121E+012  hours   (1.301E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.000189        1.61         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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