ChemSpider 2D Image | Ritanserin | C27H25F2N3OS

Ritanserin

  • Molecular FormulaC27H25F2N3OS
  • Average mass477.569 Da
  • Monoisotopic mass477.168640 Da
  • ChemSpider ID4896

More details:

Featured data source
The Merck Index Online

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

145TFV465S
5H-Thiazolo[3,2-a]pyrimidin-5-one, 6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl- [ACD/Index Name]
6-(2-{4-[Bis(4-fluorophenyl)methylene]-1-piperidinyl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one [ACD/IUPAC Name]
6-(2-{4-[Bis(4-fluorophényl)méthylène]-1-pipéridinyl}éthyl)-7-méthyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one [French] [ACD/IUPAC Name]
6-(2-{4-[Bis(4-fluorophenyl)methylene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
6-(2-{4-[Bis(4-fluorphenyl)methylen]-1-piperidinyl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-on [German] [ACD/IUPAC Name]
6-[2-[4-(bis(4-Fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one
87051-43-2 [RN]
MFCD00069341 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5496 [DBID]
CHEBI:64195 [DBID]
DivK1c_000192 [DBID]
EU-0101083 [DBID]
KBio1_000192 [DBID]
KBio2_002332 [DBID]
KBio2_004900 [DBID]
KBio2_007468 [DBID]
KBio3_002025 [DBID]
KBioSS_002335 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A thiazolopyrimidine that is 5<element>H</element>-[1,3]thiazolo[3,2-<ital>a</ital>]pyrimidin-5-one which is substituted at position 7 by a methyl group and at position 6 by a 2-{4-[bis(4-fluorophenyl )methylidene]piperidin-1-yl}ethyl group. A potent and long-acting seratonin (5-hydroxytryptamine, 5-HT) antagonist of the subtype 5-HT<smallsub>2</smallsub> (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depression and schizophrenia. It has little sedative action. ChEBI CHEBI:64195
      A thiazolopyrimidine that is 5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one which is substituted at position 7 by a methyl group and at position 6 by a 2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethy l group. A potent and long-acting seratonin (5-hydroxytryptamine, 5-HT) antagonist of the subtype 5-HT2 (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depress ion and schizophrenia. It has little sedative action. ChEBI CHEBI:64195

    • Bio Activity:

      5-HT Receptors Tocris Bioscience 1955
      5-HT2 Receptors Tocris Bioscience 1955
      7-TM Receptors Tocris Bioscience 1955
      Potent 5-HT2 antagonist Tocris Bioscience 1955
      Potent and long-acting 5-HT2 receptor antagonist (Ki = 0.39 nM). Anxiolytic in vivo. Tocris Bioscience 1955
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 328.0±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 133.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 23.70
ACD/KOC (pH 5.5): 83.35
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1107.67
ACD/KOC (pH 7.4): 3894.59
Polar Surface Area: 61 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 367.2±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) =  5.83
    Log Kow (Exper. database match) =  5.20
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-013  (Modified Grain method)
    Subcooled liquid VP: 8.39E-011 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):  0.0361
       log Kow used: 5.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.125E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (exp database)
  Log Kaw used:  -14.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0949
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0209  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3758
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2248
 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):  1.12E-008 Pa (8.39E-011 mm Hg)
  Log Koa (Koawin est  ): 19.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  268 
       Octanol/air (Koa) model:  6.61E+006 
   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 = 280.8671 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.419 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1072.268799 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.539 Min
   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    :  9.115E+007
      Log Koc:  7.960 

 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 = 3.304 (BCF = 2014)
       log Kow used: 5.20 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.885E+012  hours   (3.702E+011 days)
    Half-Life from Model Lake : 9.693E+013  hours   (4.039E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       3.59e-006       0.025        1000       
   Water     2.57            4.32e+003    1000       
   Soil      78.2            8.64e+003    1000       
   Sediment  19.2            3.89e+004    0          
     Persistence Time: 9.92e+003 hr

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