ChemSpider 2D Image | Niflumic acid | C13H9F3N2O2

Niflumic acid

  • Molecular FormulaC13H9F3N2O2
  • Average mass282.218 Da
  • Monoisotopic mass282.061615 Da
  • ChemSpider ID4333

More details:



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

2-(3-Trifluoromethyl-phenylamino)-nicotinic acid
2-(a,a,a-Trifluoro-m-toluidino)nicotinic Acid
2-[[3-(Trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic Acid
2-{[3-(Trifluormethyl)phenyl]amino}nicotinsäure [German] [ACD/IUPAC Name]
2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid [ACD/IUPAC Name]
2194
224-516-2 [EINECS]
3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]- [ACD/Index Name]
4394-00-7 [RN]
4U5MP5IUD8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00821161 [DBID]
Bio1_000114 [DBID]
Bio1_000603 [DBID]
Bio1_001092 [DBID]
Bio2_000113 [DBID]
Bio2_000593 [DBID]
BRN 0489360 [DBID]
C13698 [DBID]
CBiol_001828 [DBID]
CCRIS 5740 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-106215
      H302; H312; H315; H319; H332; H335 Biosynth W-106215
      H302+H312+H332 W&J PharmaChem, Inc. [201192]
      IRRITANT Matrix Scientific 076113
      M01AX02 Wikidata Q304285
      M02AA17 Wikidata Q304285
      P261; P280; P305+P351+P338 Biosynth W-106215
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [201192]
      Warning Biosynth W-106215
      Xn Abblis Chemicals AB1004097
    • Target Organs:

      Chloride channel inducer;COX inhibitor; PLA inhibitor TargetMol T0693
    • Therapeutical Effect:

      analgesic, antiinflammatory Microsource [01502015]
    • Drug Status:

      INN Microsource [01502015]
    • Compound Source:

      synthetic Microsource [01502015]
    • Bio Activity:

      Chloride channel protein ClC-Ka; Prostaglandin G/H synthase;Monocarboxylate transporter;PLA2; UGT TargetMol T0693
      Cyclooxygenase Tocris Bioscience 4112
      Cyclooxygenase-2 (COX-2) inhibitor; GPR35 agonist Tocris Bioscience 4112
      Enzymes Tocris Bioscience 4112
      Metabolism TargetMol T0693
      Niflumic acid, a Ca2+-activated Cl- channel blocker, is an analgesic and anti-inflammatory agent used in the treatment of rheumatoid arthritis. MedChem Express
      Niflumic acid, a Ca2+-activated Cl- channel blocker, is an analgesic and anti-inflammatory agent used in the treatment of rheumatoid arthritis.; Target: Others; niflumic acid, an inhibitor of calcium-activated chloride currents. MedChem Express HY-B0493
      Niflumic acid, a Ca2+-activated Cl- channel blocker, is an analgesic and anti-inflammatory agent used in the treatment of rheumatoid arthritis.;Target: niflumic acid, an inhibitor of calcium-activated chloride currents. Niflumic acid does not block directly calcium channels or activate potassium channels. Niflumic acid selectively reduces a component of noradrenaline- and 5-HT-induced pressor responses by inhibiting a mechanism which leads to the opening of voltage-gated calcium channels [1]. Niflumic acid molecule is completely buried in the substrate-binding hydrophobic channel. The conformations of the binding site in PLA(2) as well as that of niflumic acid are not altered upon binding [2]. Niflumic acid (NFA) produces biphasic behavior on human CLC-K channels that suggests the presence of two functionally different binding sites: an activating site and a blocking site [3]. MedChem Express HY-B0493
      Nonsteroidal anti-inflammatory drug (NSAID); selectively inhibits COX-2. Also activates human TRPA1 inducibly expressed in HEK293 cells; displays agonist activity at GPR35. Tocris Bioscience 4112
      Others MedChem Express HY-B0493
      Oxygenases/Oxidases Tocris Bioscience 4112
  • Gas Chromatography
    • Retention Index (Kovats):

      1977 (estimated with error: 89) NIST Spectra mainlib_248468, replib_30159, replib_238578
      2093 (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: 4394007; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 378.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 182.4±27.9 °C
Index of Refraction: 1.589
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 12.48
ACD/KOC (pH 5.5): 46.50
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 7.43
Polar Surface Area: 62 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 194.7±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) =  4.60
    Log Kow (Exper. database match) =  4.43
       Exper. Ref:  Takacs-Novak et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-007  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  2.563
       log Kow used: 4.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  19 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.082 mg/L
    Wat Sol (Exper. database match) =  19.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (exp database)
  Log Kaw used:  -11.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1187
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8013  (months      )
   Biowin4 (Primary Survey Model) :   3.0468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1680
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7969
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 15.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9951 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1204
      Log Koc:  3.081 

 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: 4.43 (expkow database)

 Volatilization from Water:
    Henry LC:  2.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.098E+009  hours   (1.708E+008 days)
    Half-Life from Model Lake : 4.471E+010  hours   (1.863E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       1.12e-006       7.78         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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