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Home Page Flashcards Pyrimethamine C12H13ClN4 structure - Flashcards

Pyrimethamine C12H13ClN4 structure – Flashcards

Flashcard maker : Andrew Hubbs

Molecular Formula C12H13ClN4
Average mass 248.711 Da
Density 1.3±0.1 g/cm3
Boiling Point 491.5±55.0 °C at 760 mmHg
Flash Point 251.0±31.5 °C
Molar Refractivity 69.9±0.3 cm3
Polarizability 27.7±0.5 10-24cm3
Surface Tension 61.3±3.0 dyne/cm
Molar Volume 190.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      233 °C Oxford University Chemical Safety Data (No longer updated) More details
      233 °C Jean-Claude Bradley Open Melting Point Dataset 15507
      233.5 °C Jean-Claude Bradley Open Melting Point Dataset 16996, 21586
      233 °C Biosynth Q-201648
      233-2340 °C LabNetwork LN00189935

    • Experimental Flash Point:

      251 °C Biosynth Q-201648

    • Experimental Gravity:

      251 g/mL Biosynth Q-201648

    • Experimental Solubility:

      DMSO 0.4 mg/mL; Water <1 mg/mL MedChem Express HY-18062
      DMSO 10 mg/mL; Water <1 mg/mL; Ethanol <1 mg/mL MedChem Express HY-18062
      Soluble to 100 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 3918
  • Miscellaneous

    • Appearance:

      Not Available Novochemy
      [NC-21789]
      OFF-WHITE POWDER NIH Clinical Collection
      [SMR000058714]
      white powder Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable, but light sensitive. Combustible. Incompatiblewith strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-MUS LD50 92 mg kg-1, IPR-MUS LD50 74 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      20/21/22 Novochemy
      [NC-21789]
      20/21/36/37/39 Novochemy
      [NC-21789]
      GHS07 Biosynth Q-201648
      GHS07; GHS09 Novochemy
      [NC-21789]
      H302 Biosynth Q-201648
      H332; H403 Novochemy
      [NC-21789]
      IRRITANT Matrix Scientific 091107
      P301+P312; P330 Biosynth Q-201648
      P332+P313; P305+P351+P338 Novochemy
      [NC-21789]
      R52/53 Novochemy
      [NC-21789]
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth Q-201648
      Warning Novochemy
      [NC-21789]

    • Target Organs:

      DHFR inhibitor TargetMol T0849

    • Drug Status:

      approved BIONET-Key Organics KS-5223

    • Compound Source:

      synthetic Microsource
      [01500520]

    • Bio Activity:

      Antifolate Antiparasitic MedChem Express HY-18062
      Anti-infection MedChem Express HY-18062
      Anti-infection; Cell Cycle/DNA Damage; MedChem Express HY-18062
      Antiparasitic MedChem Express HY-18062
      DHFR TargetMol T0849
      Metabolism TargetMol T0849
      Multidrug Transporters Tocris Bioscience 3918
      Potent inhibitor of multi-drug and toxin extrusion (MATE) transporters (Ki values are 46 and 77 nM for human MATE2-K-HEK293 and MATE1-HEK293 cells respectively). Also inhibits dihydrofolate reductase
      (DHFR). Tocris Bioscience 3918
      Potent inhibitor of multidrug and toxin extrusion (MATE) transporters (Ki values are 46 and 77 nM for human MATE2-K-HEK293 and MATE1-HEK293 cells respectively). Also inhibits dihydrofolate reductase (DHFR) and STAT3. Decreases proliferation of human autosomal dominant polycystic kidney disease cells. Tocris Bioscience 3918
      Potent inhibitor of multi-drug and toxin extrusion (MATE) transporters (Ki values are 46 and 77 nM for human MATE2-K-HEK293 and MATE1-HEK293 cells respectively). Also inhibits dihydrofolate reductase (DHFR). Tocris Bioscience 3918
      Potent inhibitor of multidrug and toxin extrusion (MATE) transporters; also DHFR and STAT3 inhibitor Tocris Bioscience 3918
      Potent inhibitor of multi-drug and toxin extrusion (MATE) transporters; also inhibits DHFR Tocris Bioscience 3918
      Pyrimethamine(RP4753) is a medication used for protozoal infections; interferes with tetrahydrofolic acid synthesis from folic acid by inhibiting the enzyme dihydrofolate reductase (DHFR). MedChem Express
      Pyrimethamine(RP4753) is a medication used for protozoal infections; interferes with tetrahydrofolic acid synthesis from folic acid by inhibiting the enzyme dihydrofolate reductase (DHFR).; IC50 Value: 15.4 nM (Plasmodium falciparum) [1]; Target: DHFR; antifolate; in vitro: Three susceptibility levels (susceptible, intermediate, and resistant) were observed in the response of culture-adapted clones and strains to pyrimethamine (50% inhibitory concentration [IC50]) < 100, 100-2,000, and > 2,000 nM) and cycloguanil (IC50 < 50, 50-500, and > 500 nM). MedChem Express HY-18062
      Pyrimethamine(RP4753) is a medication used for protozoal infections; interferes with tetrahydrofolic acid synthesis from folic acid by inhibiting the enzyme dihydrofolate reductase (DHFR).;IC50 Value: 15.4 nM (Plasmodium falciparum) [1];Target: DHFR; antifolate;In vitro: Three susceptibility levels (susceptible, intermediate, and resistant) were observed in the response of culture-adapted clones and strains to pyrimethamine (50% inhibitory concentration [IC50]) < 100, 100-2,000, and > 2,000 nM) and cycloguanil (IC50 < 50, 50-500, and > 500 nM). Based on these susceptibility levels, 73 and 68 of 96 fresh clinical isolates were susceptible to pyrimethamine (mean IC50 15.4 nM) and cycloguanil (mean IC50 11.1 nM), respectively [1]. We tested pyrimethamine(previously reported to suppress SOD1 expression), several compounds currently in trials in human and murine ALS, and a set of 1040 FDA-approved compounds. In a PC12 cell-based assay, no compounds reduced SOD1 promoter activity without MedChem Express HY-18062
      Transporters Tocris Bioscience 3918
  • Gas Chromatography

    • Retention Index (Kovats):

      2371 (estimated with error: 89) NIST Spectra mainlib_290938, replib_12048, replib_246424, replib_248011

    • Retention Index (Normal Alkane):

      2138 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 58140; 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

    • Retention Index (Linear):

      2140 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 58140; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) 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: 491.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 251.0±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 13.97
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 32.85
ACD/KOC (pH 7.4): 370.77
Polar Surface Area: 78 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 190.5±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) = 2.41
 Log Kow (Exper. database match) = 2.69
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 422.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 176.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method)
 MP (exp database): 233.5 deg C
 Subcooled liquid VP: 2.33E-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): 121.3
 log Kow used: 2.69 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 85.306 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.561E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.69 (exp database)
 Log Kaw used: -8.355 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.045
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0339
 Biowin2 (Non-Linear Model) : 0.0031
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0982 (months )
 Biowin4 (Primary Survey Model) : 3.0383 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3594
 Biowin6 (MITI Non-Linear Model): 0.0010
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7049
 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): 0.000311 Pa (2.33E-006 mm Hg)
 Log Koa (Koawin est ): 11.045
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00966 
 Octanol/air (Koa) model: 0.0272 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.259 
 Mackay model : 0.436 
 Octanol/air (Koa) model: 0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 201.1013 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.638 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1569
 Log Koc: 3.195 

 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 = 1.371 (BCF = 23.51)
 log Kow used: 2.69 (expkow database)

 Volatilization from Water:
 Henry LC: 1.08E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.55E+006 hours (3.562E+005 days)
 Half-Life from Model Lake : 9.327E+007 hours (3.886E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 3.77 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.66 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 0.00178 1.28 1000 
 Water 13 1.44e+003 1000 
 Soil 86.9 2.88e+003 1000 
 Sediment 0.162 1.3e+004 0 
 Persistence Time: 2.43e+003 hr

Click to predict properties on the Chemicalize site

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