ChemSpider 2D Image | Pindolol | C14H20N2O2

Pindolol

  • Molecular FormulaC14H20N2O2
  • Average mass248.321 Da
  • Monoisotopic mass248.152481 Da
  • ChemSpider ID4662

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

(±)-4-[2-Hydroxy-3-(isopropylamino)propoxy]indole
(±)-LB 46
(±)-Pindolol
(RS)-Pindolol
1-(1H-Indol-4-yloxy)-3-(isopropylamino)-2-propanol [ACD/IUPAC Name]
1-(1H-Indol-4-yloxy)-3-(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(1H-Indol-4-yloxy)-3-(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(1H-Indol-4-yloxy)-3-(isopropylamino)propan-2-ol
1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
1-(1H-indol-4-yloxy)-3-[(1-méthyléthyl)amino]propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

284106_ALDRICH [DBID]
AIDS001598 [DBID]
AIDS-001598 [DBID]
BRN 1536506 [DBID]
C07445 [DBID]
D00513 [DBID]
DivK1c_000837 [DBID]
EU-0100955 [DBID]
HSDB 6539 [DBID]
KBio1_000837 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C07AA03 Wikidata Q418101
    • Target Organs:

      5-HT Receptor antagonist;Adrenergic Receptor agonist TargetMol T0735
    • Chemical Class:

      A member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1<element>H</element>-indol-4-ol. ChEBI CHEBI:8214
    • Compound Source:

      synthetic Microsource [01500488]
    • Bio Activity:

      ?3 partial agonist Tocris Bioscience 0994, 994
      5-HT Receptor MedChem Express HY-B0982
      5-HT Receptor Adrenergic Receptor MedChem Express HY-B0982
      5-HT receptor;Adrenergic receptor TargetMol T0735
      5-HT1A/1B receptor antagonist, with roughly equal affinity for each subtype. A partial agonist at mouse and human ?3-adrenoceptors. (S)-(-)-Pindolol (Cat. No. 1060) also available. Tocris Bioscience 0994, 994
      5-HT1A/1B receptor antagonist, with roughly equal affinity for each subtype. A partial agonist at mouse and human beta3-adrenoceptors. (S)-(-)-Pindolol (Cat. No. 1060) also available. Tocris Bioscience 994
      5-HT1A/1B receptor antagonist, with roughly equal affinity for each subtype. A partial agonist at mouse and human beta3-adrenoceptors. S-enantiomer also available. Tocris Bioscience 994
      7-TM Receptors Tocris Bioscience 994
      Adrenergic Beta-3 Receptors Tocris Bioscience 994
      Adrenergic Receptors Tocris Bioscience 994
      beta3 partial agonist Tocris Bioscience 994
      GPCR/G protein MedChem Express HY-B0982
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0982
      Neuroscience;GPCR/G protein TargetMol T0735
      Pindolol is a nonselective ?-blocker with partial beta-adrenergic receptor agonist activity, also functions as a 5-HT1A receptor weak partial agonist / antagonist (Ki=33nM). MedChem Express HY-B0982
      Vasodilator; Zerenex Molecular [ZBioX-0514]
  • Gas Chromatography
    • Retention Index (Kovats):

      2157 (estimated with error: 89) NIST Spectra mainlib_235693, replib_107106, replib_158018, replib_379781
      2268 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 275 C; CAS no: 13523869; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      2273 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 275 C; CAS no: 13523869; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      2231 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 13523869; 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
      2260 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 13523869; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2261 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 13523869; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.3±25.9 °C
Index of Refraction: 1.597
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.61
Polar Surface Area: 57 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 215.5±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) =  1.48
    Log Kow (Exper. database match) =  1.75
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-009  (Modified Grain method)
    MP  (exp database):  171 deg C
    Subcooled liquid VP: 2.07E-007 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):  7883
       log Kow used: 1.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (exp database)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0738
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7767  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4024
   Biowin6 (MITI Non-Linear Model):   0.2138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4081
 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):  2.76E-005 Pa (2.07E-007 mm Hg)
  Log Koa (Koawin est  ): 15.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.797 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.4810 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.884 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660.4
      Log Koc:  2.820 

 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 = -0.002 (BCF = 0.9943)
       log Kow used: 1.75 (expkow database)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.885E+011  hours   (2.869E+010 days)
    Half-Life from Model Lake : 7.511E+012  hours   (3.13E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       2.68e-007       0.829        1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 681 hr




                    

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