ChemSpider 2D Image | aminophenazone | C13H17N3O

aminophenazone

  • Molecular FormulaC13H17N3O
  • Average mass231.294 Da
  • Monoisotopic mass231.137161 Da
  • ChemSpider ID5787

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

(Dimethylamino)phenazone
1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone
200-365-8 [EINECS]
375
3H-Pyrazol-3-one, 4-(dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-(Diméthylamino)-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
58-15-1 [RN]
aminofenazona [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01704YP3MO [DBID]
C07539 [DBID]
CCRIS 2907 [DBID]
D00556 [DBID]
D8015_SIGMA [DBID]
HSDB 2135 [DBID]
NCGC00016257-01 [DBID]
NCGC00090878-01 [DBID]
NSC 4993 [DBID]
NSC4993 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong acids, strong bases. Light sensitive. Degrades under the action ofmild oxidizing agents in the presence of moisture or water. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 285 mg kg-1, ORL-MUS LD50 300 mg kg-1, ORL-RBT LD50 600 mg kg-1, IVN-MUS LD50 78 mg kg-1, ORL-CAT LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22 Alfa Aesar B21436
      36 Alfa Aesar B21436
      6.1 Alfa Aesar B21436
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21436
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B21436
      H302 Alfa Aesar B21436
      N02BB03 Wikidata Q416503
      P264-P270-P301+P312-P330-P501a Alfa Aesar B21436
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B21436
      Xn Abblis Chemicals AB1009251
    • Chemical Class:

      A pyrazolone that is 1,2-dihydro-3<element>H</element>-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhib its analgesic, anti-inflammatory, and antipyretic properties. ChEBI CHEBI:160246
    • Therapeutical Effect:

      antipyretic, analgesic Microsource [01500621]
    • Drug Status:

      NF, INN, JAN Microsource [01500621]
    • Compound Source:

      synthetic Microsource [01500621]
    • Bio Activity:

      Amidopyrine is white crystalline substance used as an analgesic and antipyretic. MedChem Express
      Amidopyrine is white crystalline substance used as an analgesic and antipyretic.; Target: Others; A positive water net flux (directs towards the blood) increases the appearance rate of Amidopyrine by maximally 43.8%, a negative water net flux (directs towards the gut lumen) diminishes it by 38.8% in jejunal loops of anaesthetized rats. MedChem Express HY-B0533
      Others MedChem Express HY-B0533
  • Gas Chromatography
    • Retention Index (Kovats):

      1905 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 58151; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
      1925 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 210 C; CAS no: 58151; Active phase: SE-30; Carrier gas: N2; Substrate: Inerton N AW (1), NaCl (2), and steel powder (3); Data type: Kovats RI; Authors: Lenchik, N.V.; Rudenko, B.A.; Dzhabarov, D.N., Gas chromatographic analysis of nitrogen-containing pharmaceticals using a thermoaerosol detector and non-porous sorbents, Zh. Anal. Khim., , 1986, 1438-1443.) NIST Spectra nist ri
      1950 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 210 C; CAS no: 58151; Active phase: SE-30; Carrier gas: N2; Substrate: Inerton N AW (1), NaCl (2), and steel powder (3); Data type: Kovats RI; Authors: Lenchik, N.V.; Rudenko, B.A.; Dzhabarov, D.N., Gas chromatographic analysis of nitrogen-containing pharmaceticals using a thermoaerosol detector and non-porous sorbents, Zh. Anal. Khim., , 1986, 1438-1443.) NIST Spectra nist ri
      1917 (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: 58151; 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 mainlib_291055, replib_42304, replib_235149, replib_335514, nist ri
      1900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 58151; Active phase: SE-30; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
      1903 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 300 C; End time: 12 min; Start time: 2 min; CAS no: 58151; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
      1916 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 58151; Active phase: OV-1; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Dubsky, H.; Hana, K.; Komarkova, M.; Rittich, B., Pouziti kovatsovych indexu pri toxikologickych analysach, Chem. Listy, 72, 1978, 980-984.) NIST Spectra nist ri
      1890 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 58151; Active phase: OV-1; Data type: Kovats RI; Authors: Berninger, H.; Moller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305.) NIST Spectra nist ri
      1935 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 58151; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri
      1940 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 58151; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1915 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 58151; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1950 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 58151; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1903 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 58151; 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
      1909.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 58151; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri
      1889.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 280 0C (4 min); CAS no: 58151; Active phase: NB-54; Carrier gas: He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Ojanpera, I.; Rasanen, I.; Vuori, E., Automated quantitative screening for acidic and neutral drugs in whole blood by dual-column capillary gas chromatography, J. Anal. Toxicol., 15, 1991, 204-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      1877 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 58151; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      1879 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 58151; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      1880 (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: 58151; 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: 1.2±0.1 g/cm3
Boiling Point: 319.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 125.9±21.1 °C
Index of Refraction: 1.614
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.59
ACD/KOC (pH 5.5): 84.26
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.00
ACD/KOC (pH 7.4): 93.83
Polar Surface Area: 27 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 196.0±5.0 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) =  0.60
    Log Kow (Exper. database match) =  1.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-006  (Modified Grain method)
    MP  (exp database):  134.5 deg C
    Subcooled liquid VP: 4.14E-005 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):  4191
       log Kow used: 1.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.44e+004 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1.54e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  54400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  15400.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.389E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (exp database)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5603
   Biowin2 (Non-Linear Model)     :   0.3319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0181
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8160
 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):  0.00552 Pa (4.14E-005 mm Hg)
  Log Koa (Koawin est  ): 10.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000543 
       Octanol/air (Koa) model:  0.00436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2069 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  486.9
      Log Koc:  2.687 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (expkow database)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.452E+007  hours   (2.689E+006 days)
    Half-Life from Model Lake : 7.039E+008  hours   (2.933E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000182        2.4          1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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