ChemSpider 2D Image | Zaleplon | C17H15N5O

Zaleplon

  • Molecular FormulaC17H15N5O
  • Average mass305.334 Da
  • Monoisotopic mass305.127655 Da
  • ChemSpider ID5517

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Featured data source



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

151319-34-5 [RN]
200-659-6 [EINECS]
Acetamide, N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl- [ACD/Index Name]
MFCD00867990 [MDL number]
N-[3-(3-Cyanopyrazolo-[1,5-a]pyrimidin-7-yl)phenyl)-N-ethylacetamide
N-[3-(3-Cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide [ACD/IUPAC Name]
N-[3-(3-Cyanopyrazolo[1,5-a]pyrimidin-7-yl)phényl]-N-éthylacétamide [French] [ACD/IUPAC Name]
N-[3-(3-Cyanpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamid [German] [ACD/IUPAC Name]
Sonata
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CL-284846 [DBID]
C07484 [DBID]
CL 284846 [DBID]
D00530 [DBID]
DEA No. 2781 [DBID]
L 846 [DBID]
L-846 [DBID]
LJC 10846 [DBID]
LJC-10846 [DBID]
PubChem Substance ID 329831176 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1646
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1646
      N05CF03 Wikidata Q145052
      no pictogram Axon Medchem 1646
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1646
      Warning Axon Medchem 1646
    • Chemical Class:

      A pyrazolo[1,5-<ital>a</ital>]pyrimidine having a nitrile group at position 3 and a 3-(<element>N</element>-ethylacetamido)phenyl substituent at the 7-position. ChEBI CHEBI:10102
    • Drug Status:

      approved BIONET-Key Organics SS-4571
    • Bio Activity:

      Benzodiazepine site agonist Tocris Bioscience 3655
      GABAA and A-rho Receptors Tocris Bioscience 3655
      Ion Channels Tocris Bioscience 3655
      Ligand-gated Ion Channels Tocris Bioscience 3655
      Non-benzodiazepine agent that acts as an agonist at the benzodiazepine site. Displays hypnotic, anxiolytic, myorelaxant and anticonvulsant activity. Tocris Bioscience 3655
      Sedative; Hypnotic; Zerenex Molecular [ZBioX-0441]
      Zaleplon(CL-284846) is a sedative/hypnotic, mainly used for insomnia. MedChem Express
      Zaleplon(CL-284846) is a sedative/hypnotic, mainly used for insomnia.;Target: Zaleplon is a short-acting pyrazolopyrimidine hypnotic with a rapid onset of action. Zaleplon is effective in the treatment of insomnia. In addition, zaleplon appears to provide a favorable safety profile, as indicated by the absence of rebound insomnia and withdrawal symptoms once treatment was discontinued [1]. Zaleplon did not affect driving ability 4 h after middle-of-the-night administration [2]. Zaleplon is a novel pyrazolopyrimidine hypnotic agent that acts as a selective agonist to the brain omega(1) receptor situated on the alpha(1) subunit of the GABA(A) receptor complex. Zaleplon was proven to be an effective hypnotic drug as it consistently and significantly reduced latency to persistent sleep in insomniac patients for doses of 10 mg and above in polysomnography studies [3]. MedChem Express HY-14265
  • Gas Chromatography
    • Retention Index (Kovats):

      2677 (estimated with error: 83) NIST Spectra mainlib_334909
    • Retention Index (Normal Alkane):

      2982.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 151319345; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.47
ACD/KOC (pH 5.5): 146.83
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.47
ACD/KOC (pH 7.4): 146.83
Polar Surface Area: 74 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 244.1±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.89E-008 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):  344.7
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2238.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.450E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -14.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1193
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1098
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5330
 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):  3.85E-006 Pa (2.89E-008 mm Hg)
  Log Koa (Koawin est  ): 15.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7664 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.2
      Log Koc:  2.188 

 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 = 0.432 (BCF = 2.704)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.803E+012  hours   (2.001E+011 days)
    Half-Life from Model Lake :  5.24E+013  hours   (2.183E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.08e-007       8.08         1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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