ChemSpider 2D Image | triamterene | C12H11N7

triamterene

  • Molecular FormulaC12H11N7
  • Average mass253.263 Da
  • Monoisotopic mass253.107590 Da
  • ChemSpider ID5345

More details:



Featured data source



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

1266
2,4,7-Pteridinetriamine, 6-phenyl- [ACD/Index Name]
2,4,7-Triamino-6-fenilpteridina [Italian]
2,4,7-Triamino-6-phenylpteridine
2,7-Diimino-6-phenyl-1,2,3,7-tetrahydro-4-pteridinamin [German] [ACD/IUPAC Name]
2,7-Diimino-6-phenyl-1,2,3,7-tetrahydro-4-pteridinamine [ACD/IUPAC Name]
2,7-Diimino-6-phényl-1,2,3,7-tétrahydro-4-ptéridinamine [French] [ACD/IUPAC Name]
206-904-3 [EINECS]
396-01-0 [RN]
4-Pteridinamine, 1,2,3,7-tetrahydro-2,7-diimino-6-phenyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006708 [DBID]
AI3-60017 [DBID]
AIDS006984 [DBID]
AIDS-006984 [DBID]
BRN 0266723 [DBID]
CCRIS 5872 [DBID]
D00386 [DBID]
DivK1c_000433 [DBID]
EU-0101196 [DBID]
Fluss 40 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      YELLOW POWDER, GREEN CAST NIH Clinical Collection [SMR000059118]
    • Safety:

      22-36/37/38 Alfa Aesar B20044
      26-36/37 Alfa Aesar B20044
      26-36/37-60 Alfa Aesar B20044
      C03DB02 Wikidata Q221520
      H302-H315-H319-H335 Alfa Aesar B20044
      Harmful/Irritant/Keep Cold SynQuest 3H32-1-CB
      IRRITANT Matrix Scientific 054633
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20044
      Warning Alfa Aesar B20044
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20044
    • Target Organs:

      Sodium Channel inhibitor TargetMol T0843
    • Chemical Class:

      Pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. ChEBI CHEBI:9671
    • Compound Source:

      semisynthetic Microsource [01500589]
    • Bio Activity:

      Diuretic; Zerenex Molecular [ZBioX-0484]
      Membrane Tranporter/Ion Channel MedChem Express HY-B0575
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0575
      Membrane Transporter/Ion Channel TargetMol T0843
      Sodium Channel MedChem Express HY-B0575
      Sodium Channel TargetMol T0843
      Triamterene blocks epithelial Na+ channel (ENaC) in a voltage-dependent manner, which used as a mild diuretic. MedChem Express
      Triamterene blocks epithelial Na+ channel (ENaC) in a voltage-dependent manner, which used as a mild diuretic.; Target: Sodium Channel; Triamterene blocked rENaC in a voltage-dependent manner, and was 100-fold less potent than amiloride at pH 7.5. MedChem Express HY-B0575
      Triamterene blocks epithelial Na+ channel (ENaC) in a voltage-dependent manner, which used as a mild diuretic.;Target: Sodium Channel;Triamterene blocked rENaC in a voltage-dependent manner, and was 100-fold less potent than amiloride at pH 7.5. At -90 mV and -40 mV, the IC50 values were 5 microM and 10 microM, respectively. The blockage by triamterene, which is a weak base with a pKa of 6.2, was dependent on the extracellular pH. The IC50 was 1 microM at pH 6.5 and only 17 microM at pH 8.5 [1]. Triamterene (TA) is partly eliminated by a first-pass-effect. The main metabolite of TA is OH-TA-ester, which is pharmacologically active [2]. MedChem Express HY-B0575
  • Gas Chromatography

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

Density: 1.7±0.1 g/cm3
Boiling Point: 371.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.3±30.7 °C
Index of Refraction: 1.875
Molar Refractivity: 68.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -2.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 85.0±7.0 dyne/cm
Molar Volume: 149.5±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) =  0.80
    Log Kow (Exper. database match) =  0.98
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    MP  (exp database):  316 deg C
    Subcooled liquid VP: 2.04E-008 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):  3303
       log Kow used: 0.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.53 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 :   1.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (exp database)
  Log Kaw used:  -16.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0538
   Biowin2 (Non-Linear Model)     :   0.0109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1621  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4733
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2563
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 17.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  3.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3873 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3610
      Log Koc:  3.558 

 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: 0.98 (expkow database)

 Volatilization from Water:
    Henry LC:  1.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.009E+014  hours   (2.087E+013 days)
    Half-Life from Model Lake : 5.465E+015  hours   (2.277E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       2.63e-008       1.26         1000       
   Water     40.9            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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