ChemSpider 2D Image | Meloxicam | C14H13N3O4S2

Meloxicam

  • Molecular FormulaC14H13N3O4S2
  • Average mass351.401 Da
  • Monoisotopic mass351.034760 Da
  • ChemSpider ID10442740

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1,1-Dioxyde de 4-hydroxy-2-méthyl-N-(5-méthyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide [French] [ACD/IUPAC Name]
2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-, 1,1-dioxide [ACD/Index Name]
2H-1,2-Benzothiazine-3-carboximidic acid, 4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-, 1,1-dioxide [ACD/Index Name]
4-Hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazin-3-carboxamid-1,1-dioxid [German] [ACD/IUPAC Name]
4-Hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazin-3-carboximidsäure-1,1-dioxid [German] [ACD/IUPAC Name]
4-Hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide [ACD/IUPAC Name]
4-hydroxy-2-méthyl-N-(5-méthyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxyde
4-Hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboximidic acid 1,1-dioxide [ACD/IUPAC Name]
5615
71125-38-7 [RN]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      YELLOW POWDER NIH Clinical Collection [SMR000718800]
      yellow solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 LKT Labs [M1644]
      H302 H315 H319 H335 LKT Labs [M1644]
      M01AC06 Wikidata Q414028
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      UN 2811 6.1/PG 3 LKT Labs [M1644]
      Xi Abblis Chemicals AB1009494
      Xn LKT Labs [M1644]
    • Chemical Class:

      A benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. ChEBI CHEBI:6741
    • Drug Status:

      approved BIONET-Key Organics KS-1084
      USAN, INN, BAN Microsource [01504150]
    • Compound Source:

      synthetic Microsource [01504150]
    • Bio Activity:

      Analgesic; Zerenex Molecular [ZBioX-0678]
      COX MedChem Express HY-B0261
      Immunology/Inflammation MedChem Express HY-B0261
      Immunology/Inflammation; MedChem Express HY-B0261
      Meloxicam is a nonsteroidal anti-inflammatory agent with analgesic and fever reducer effects. MedChem Express
      Meloxicam is a nonsteroidal anti-inflammatory agent with analgesic and fever reducer effects.; Target: COX-2; Meloxicam is a nonsteroidal anti-inflammatory drug (NSAID) used to relieve the symptoms of arthritis, primary dysmenorrhea, fever; and as an analgesic, especially where there is an inflammatory component. MedChem Express HY-B0261
      Meloxicam is a nonsteroidal anti-inflammatory agent with analgesic and fever reducer effects.;Target: COX-2Meloxicam is a nonsteroidal anti-inflammatory drug (NSAID) used to relieve the symptoms of arthritis, primary dysmenorrhea, fever; and as an analgesic, especially where there is an inflammatory component. It is closely related to piroxicam. In Europe it is marketed under the brand names Movalis, Melox, and Recoxa. In North America it is generally marketed under the brand name Mobic. In Latin America, the drug is marketed as Tenaron. The pregnancy rate with meloxicam administration using the emergency contraception model was 6.5%, significantly lower than the pregnancy rate of 33.3% when vehicle without meloxicam was administered. Pregnancy rates with the three monthly contraceptive models (75%-100%) were not consistent with preventing pregnancy [1]. OA rats receiving intra-articular meloxicam treatment showed significantly less cartilage degeneration and synovitis than saline- MedChem Express HY-B0261

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 42.74
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 85.3±3.0 dyne/cm
Molar Volume: 217.7±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) =  3.50
    Log Kow (Exper. database match) =  3.43
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    MP  (exp database):  254 dec deg C
    Subcooled liquid VP: 3.34E-013 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):  7.152
       log Kow used: 3.43 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.917E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (exp database)
  Log Kaw used:  -17.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0038
   Biowin2 (Non-Linear Model)     :   0.9172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0375
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5275
 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):  4.45E-011 Pa (3.34E-013 mm Hg)
  Log Koa (Koawin est  ): 20.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+004 
       Octanol/air (Koa) model:  9.29E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0205 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.138 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.9
      Log Koc:  2.120 

 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 = 1.941 (BCF = 87.32)
       log Kow used: 3.43 (expkow database)

 Volatilization from Water:
    Henry LC:  1.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.308E+015  hours   (2.628E+014 days)
    Half-Life from Model Lake : 6.881E+016  hours   (2.867E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       5.91e-006       5.07         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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