ChemSpider 2D Image | Desloratadine | C19H19ClN2

Desloratadine

  • Molecular FormulaC19H19ClN2
  • Average mass310.821 Da
  • Monoisotopic mass310.123688 Da
  • ChemSpider ID110575

More details:



Featured data source



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

100643-71-8 [RN]
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)- [ACD/Index Name]
7817
8-Chlor-11-(4-piperidinyliden)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin [German] [ACD/IUPAC Name]
8-Chlor-11-(piperidin-4-yliden)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin [German]
8-Chlor-11-piperidin-4-yliden-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin
8-Chloro-11-(4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine [ACD/IUPAC Name]
8-Chloro-11-(4-pipéridinylidène)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine [French] [ACD/IUPAC Name]
8-chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
8-Chloro-11-pipéridin-4-ylidène-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine [French]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D03693 [DBID]
LS-181814 [DBID]
MLS000559042 [DBID]
NSC675447 [DBID]
PubChem Substance ID 329831176 [DBID]
SCH 34117 [DBID]
Sch-34117 [DBID]
SMR000149358 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth Q-200938
      R06AX27 Wikidata Q418060
    • Target Organs:

      Histamine Receptor antagonist TargetMol T2520
    • Chemical Class:

      Loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the sympt omatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. ChEBI CHEBI:291342
    • Therapeutical Effect:

      H1-antihistamine Microsource [01505393]
    • Drug Status:

      approved BIONET-Key Organics KS-1048
      USAN Microsource [01505393]
    • Compound Source:

      synthetic; SCH-34117 Microsource [01505393]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5958
      Desloratadine(Sch34117) is a potent antagonist for human histamine H1 receptor used to treat allergies. MedChem Express
      Desloratadine(Sch34117) is a potent antagonist for human histamine H1 receptor used to treat allergies.; Target: Histamine H1 Receptor; Desloratadine binds to the human H1 receptor with Ki value of 0.87 nM in displacing tritiated mepyramine. MedChem Express HY-B0539
      GPCR/G protein MedChem Express HY-B0539
      GPCR/G protein; MedChem Express HY-B0539
      High affinity H1 antagonist; anti-inflammatory. Tocris Bioscience 5958
      High affinity histamine H1 receptor antagonist (Ki = 0.87 nM); active metabolite of loratadine (Cat. No. 1944). Anti-inflammatory. Tocris Bioscience 5958
      Histamine H1 receptor TargetMol T2520
      Histamine H1 Receptors Tocris Bioscience 5958
      Histamine Receptor MedChem Express HY-B0539
      Histamine Receptors Tocris Bioscience 5958
      It is a drug used to treat allergies; Zerenex Molecular [ZBioX-0023]
      Neuroscience TargetMol T2520
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.8±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 7.73
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 5.76
ACD/KOC (pH 7.4): 21.39
Polar Surface Area: 25 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 254.4±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-006 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):  0.9355
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5257
   Biowin2 (Non-Linear Model)     :   0.0576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9662  (months      )
   Biowin4 (Primary Survey Model) :   3.1214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1898
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0440
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 13.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0321 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.354E+006
      Log Koc:  6.132 

 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 = 2.864 (BCF = 730.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.939E+007  hours   (2.058E+006 days)
    Half-Life from Model Lake : 5.388E+008  hours   (2.245E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000127        0.0253       1000       
   Water     8.13            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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