Clozapine C18H19ClN4 structure

Flashcard maker : Julie Noel

C18H19ClN4 structure
Molecular FormulaC18H19ClN4
Average mass326.823 Da
Density1.3±0.1 g/cm3
Boiling Point489.2±55.0 °C at 760 mmHg
Flash Point249.6±31.5 °C
Molar Refractivity93.7±0.5 cm3
Polarizability37.2±0.5 10-24cm3
Surface Tension50.1±7.0 dyne/cm
Molar Volume247.7±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      185 °C TCI C2547
      183.9 °C Jean-Claude Bradley Open Melting Point Dataset 16649, 17126
      183.5 °C Jean-Claude Bradley Open Melting Point Dataset 16649, 17126, 26171
      183-184 °C LabNetwork LN01273865
    • Experimental Solubility:

      Soluble in DMSO Axon Medchem 1146
      Soluble to 100 mM in DMSO and to 100 mM in ethanol and to 50 mM in 2eq.HCl Tocris Bioscience 0444
      Soluble to 100 mM in DMSO and to 100 mM in ethanol and to 50 mM in 2eq.HCl with gentle warming Tocris Bioscience 0444
      Soluble to 100 mM in DMSO and to 50 mM in 2eq.HCl with gentle warming Tocris Bioscience 0444, 444
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      185 °C TCI C2547
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1146
      Danger Biosynth W-105432
      GHS06; GHS08 Biosynth W-105432
      H301; H341; H361 Biosynth W-105432
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1146
      no pictogram Axon Medchem 1146
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1146
      P281; P301+P310 Biosynth W-105432
      Warning Axon Medchem 1146
      Xn Abblis Chemicals AB1009321
    • Drug Status:

      approved BIONET-Key Organics KS-1166
    • Compound Source:

      synthetic Microsource
      [01500685]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 444
      Atypical antipsychotic drug, with a much lower tendency to cause extrapyramidal side effects than conventional neuroleptics. Displays a broad range of pharmacological actions; the antipsychotic effect
      s are thought to be mediated principally by 5-HT2A/2C and dopamine receptor blockade (Ki values are 21, 170, 170, 230 and 330 nM for D4, D3, D1, D2 and D5 receptors respectively). Tocris Bioscience 0444
      Atypical antipsychotic drug, with a much lower tendency to cause extrapyramidal side effects than conventional neuroleptics. Displays a broad range of pharmacological actions; the antipsychotic effects are thought to be mediated principally by 5-HT2A/2C and dopamine receptor blockade (Ki values are 21, 170, 170, 230 and 330 nM for D4, D3, D1, D2 and D5 receptors respectively). Tocris Bioscience 444
      Clozapine(HF 1854) is a 5-HT2A/2C and dopamine receptor blocker with Ki values of 21, 170, 170, 230 and 330 nM for D4, D3, D1, D2 and D5 receptors respectively. MedChem Express
      Clozapine(HF 1854) is a 5-HT2A/2C and dopamine receptor blocker with Ki values of 21, 170, 170, 230 and 330 nM for D4, D3, D1, D2 and D5 receptors respectively.;IC50 value: 21/170/170/230/330 nM (Ki, D4/D3/D1/D2/D5 receptor);Target: ;Target: Dopamine R; 5-HT2A/2CClozapine is atypical antipsychotic drug, with a much lower tendency to cause extrapyramidal side effects than conventional neuroleptics. Clozapine displays a broad range of pharmacological actions; the antipsychotic effects are thought to be mediated principally by 5-HT2A/2C and dopamine receptor blockade (Ki values are 21, 170, 170, 230 and 330 nM for D4, D3, D1, D2 and D5 receptors respectively). MedChem Express HY-14539
      Dopamine antagonist with some D4 selectivity. Also 5-HT2A/2C antagonist Tocris Bioscience 0444, 444
      Dopamine Receptor MedChem Express HY-14539
      Dopamine Receptors Tocris Bioscience 444
      Neuronal Signaling; MedChem Express HY-14539
      Non-selective Dopamine Tocris Bioscience 444
  • Gas Chromatography
    • Retention Index (Kovats):

      2894 (estimated with error: 89) NIST Spectra mainlib_379498, replib_226982, replib_261031, replib_247212
      2859 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 5786210; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2873 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 5786210; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Buydens, L.; Massart, D.L.; Geerlings, P., Relationship Between Gas Chromatographic Behavior and Topological, Physicochemical, and Quantum Chemically Calculated Charge Parameters for Neuroleptica, J. Chromatogr. Sci., 23, 1985, 304-307.) NIST Spectra nist ri
      2893 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 20 K/min; Start T: 100 C; End T: 310 C; End time: 3 min; CAS no: 5786210; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Screening procedure for detection of phenothiazine and analogous neuroleptics and their metabolites in urine using a computerized gas chromatographic-mass spectrometric technique, J. Chromatogr., 306, 1984, 125-145.) NIST Spectra nist ri
      2915 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 5786210; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2848.1 (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: 5786210; 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
      2861 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 5786210; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri
      2870.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 5786210; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) 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: 489.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.6±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 93.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.94
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 54.85
ACD/KOC (pH 7.4): 471.93
Polar Surface Area: 31 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 247.7±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) = 3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 444.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 186.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.41E-008 (Modified Grain method)
 Subcooled liquid VP: 6.88E-007 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): 11.84
 log Kow used: 3.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1183.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.05E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.121E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (KowWin est)
 Log Kaw used: -11.904 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.254
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0415
 Biowin2 (Non-Linear Model) : 0.0005
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9140 (months )
 Biowin4 (Primary Survey Model) : 2.8792 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3709
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6932
 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): 9.17E-005 Pa (6.88E-007 mm Hg)
 Log Koa (Koawin est ): 15.254
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0327 
 Octanol/air (Koa) model: 441 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.542 
 Mackay model : 0.723 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 284.6149 E-12 cm3/molecule-sec
 Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 27.058 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec
 Half-Life = 3.940 Days (at 7E11 mol/cm3)
 Half-Life = 94.571 Hrs
 Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.212E+004
 Log Koc: 4.717 

 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 = 1.877 (BCF = 75.26)
 log Kow used: 3.35 (estimated)

 Volatilization from Water:
 Henry LC: 3.05E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.47E+010 hours (1.446E+009 days)
 Half-Life from Model Lake : 3.786E+011 hours (1.577E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 10.04 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 9.88 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 3.89e-007 0.893 1000 
 Water 9.51 1.44e+003 1000 
 Soil 89.9 2.88e+003 1000 
 Sediment 0.561 1.3e+004 0 
 Persistence Time: 2.8e+003 hr




 

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