ChemSpider 2D Image | Dabigatran ethyl ester | C27H29N7O3

Dabigatran ethyl ester

  • Molecular FormulaC27H29N7O3
  • Average mass499.564 Da
  • Monoisotopic mass499.233185 Da
  • ChemSpider ID394062

More details:






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

429658-95-7 [RN]
Dabigatran ethyl ester
Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninate [ACD/IUPAC Name]
Ethyl-N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninat [German] [ACD/IUPAC Name]
N-[(2-{[(4-Carbamimidoylphényl)amino]méthyl}-1-méthyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester [ACD/Index Name]
[429658-95-7]
3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER
3-[[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-(2-pyridyl)amino]propanoic acid ethyl ester
3-[[2-[[(4-amidinophenyl)amino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propionic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KJ4EH9410G [DBID]
C24 [DBID]
CCRIS 4693 [DBID]
UNII:KJ4EH9410G [DBID]
UNII-KJ4EH9410G [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29066]
    • Safety:

      20/21/22 Novochemy [NC-29066]
      20/21/36/37/39 Novochemy [NC-29066]
      GHS07; GHS09 Novochemy [NC-29066]
      H332; H403 Novochemy [NC-29066]
      IRRITANT Matrix Scientific 092350
      P332+P313; P305+P351+P338 Novochemy [NC-29066]
      Warning Novochemy [NC-29066]
      Xn Novochemy [NC-29066]
    • Bio Activity:

      ethyl ester of Dabigatran, which is an emerging oral anticoagulant which is a direct inhibitor of thrombin activity. MedChem Express http://www.medchemexpress.com/tirofiban-hydrochloride-monohydrate.html, HY-17378
      ethyl ester of Dabigatran, which is an emerging oral anticoagulant which is a direct inhibitor of thrombin activity. ;IC50 value:;Target: thrombinDabigatran provides a stable anticoagulation effect without any need to perform periodical laboratory controls. Of note, there is a growing amount of clinical evidence which shows its safety and efficacy. For these reasons, Dabigatran may suppose a revolution in oral anticoagulation. Dabigatran etexilate was rapidly converted to Dabigatran, with peak plasma dabigatran concentrations being attained after approximately 1.5 h; the bioavailability of Dabigatran after p.o. administration of Dabigatran etexilate was 7.2%. MedChem Express HY-17378
      Metabolism/Protease MedChem Express HY-17378
      Metabolism/Protease; MedChem Express HY-17378
      Thrombin MedChem Express HY-17378

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

Density: 1.3±0.1 g/cm3
Boiling Point: 759.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 413.1±35.7 °C
Index of Refraction: 1.658
Molar Refractivity: 140.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.68
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.13
Polar Surface Area: 139 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 381.2±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-018  (Modified Grain method)
    Subcooled liquid VP: 1.26E-014 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):  3.368
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.899 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.954E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -23.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5057
   Biowin2 (Non-Linear Model)     :   0.2974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8321  (months      )
   Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3111
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3349
 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):  1.68E-012 Pa (1.26E-014 mm Hg)
  Log Koa (Koawin est  ): 26.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+006 
       Octanol/air (Koa) model:  7.57E+013 
   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 = 128.9084 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.164E+005
      Log Koc:  5.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.821E-002  L/mol-sec
  Kb Half-Life at pH 8:     137.810  days   
  Kb Half-Life at pH 7:       3.773  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.401 (BCF = 25.18)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.072E+022  hours   (1.28E+021 days)
    Half-Life from Model Lake : 3.351E+023  hours   (1.396E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       4.31e-011       1.99         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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