ChemSpider 2D Image | Arbaclofen | C10H12ClNO2

Arbaclofen

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID40580

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-Baclofen
(3R)-4-Amino-3-(4-chlorophenyl)butanoic acid [ACD/IUPAC Name]
(3R)-4-Amino-3-(4-chlorophenyl)butyric acid
(3R)-4-Amino-3-(4-chlorphenyl)butansäure [German] [ACD/IUPAC Name]
(R)-(-)-4-Amino-3-(4-chlorophenyl)butanoic acid
(R)-(-)-4-Amino-3-(4-chlorophenyl)butyric acid
(R)-(-)-Baclofen
(R)-4-Amino-3-(4-chlorophenyl)butanoic acid
(R)-Baclofen
(βR)-β-(Aminomethyl)-4-chlorobenzenepropanoic acid
More...

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

9360 [DBID]
NYU6UTW25B [DBID]
STX209 [DBID]
Lopac-B-5399 [DBID]
MW5084200 [DBID]
NCGC00015156-01 [DBID]
NCGC00016565-01 [DBID]
NCGC00024579-01 [DBID]
NCGC00024796-01 [DBID]
STX 209 [DBID]
More...
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      10Mm in DMSO MedChem Express HY-17354
      DMSO MedChem Express HY-17354
      Soluble in water (20mM) and in DMSO (10mM) Hello Bio HB0952
      Soluble to 20 mM in water with gentle warming Tocris Bioscience 0796, 796
      Soluble to 25 mM in water and to 10 mM in DMSO Tocris Bioscience 0796, 796
  • Miscellaneous

    • Bio Activity:

      (R)-Baclofen(STX209) is a selective GABAB receptor agonist. MedChem Express HY-17354
      (R)-Baclofen(STX209) is a selective GABAB receptor agonist. IC50 value:;Target: GABAB receptorGABAB receptors are metabotropic receptors which produce slow inhibitory signals. By manipulating GABAB receptor activity using Baclofen, a variety of functions are studied including synaptic transmissions and antinociception events. MedChem Express HY-17354
      <p>Active enantiomer of <a title="RS baclofen GABAB receptor agonist | Hello Bio" href="/rs-baclofen.html" target="_self">(RS)-Baclofen</a>. Selective GABA<sub>B</sub> receptor agonist. Decreases ethanol intake in addiction models. Shows anti-cataplexy actions and promotes sleep. Blood-brain barrier permeable.</p> Hello Bio HB0952
      <p>Active enantiomer of <a title=RS baclofen GABAB receptor agonist | Hello Bio href=/rs-baclofen.html target=_self>(RS)-Baclofen</a>. Selective GABA<sub>B</sub> receptor agonist. Decreases ethanol intake in addiction models. Shows anti-cataplexy actions and promotes sleep. Blood-brain barrier permeable.</p> Hello Bio HB0952
      7-TM Receptors Tocris Bioscience 796
      Biochemicals & small molecules/Agonists & activators Hello Bio HB0952
      GABA Receptor MedChem Express HY-17354
      GABAB Receptors Tocris Bioscience 796
      Membrane Transporter/Ion Channel MedChem Express HY-17354
      Membrane Transporter/Ion Channel; Neuronal Signaling; MedChem Express HY-17354
      More active enantiomer of (RS)-Baclofen (Cat. No. 0417), a selective GABAB agonist. Tocris Bioscience 0796, 796
      More active enantiomer of (RS)-Baclofen, a selective GABAB agonist. Racemate also available. Tocris Bioscience 796
      Receptors & Transporters/G protein coupled receptors/GABA<sub>B</sub> Hello Bio HB0952
      Selective GABA<sub>B</sub> receptor agonist Hello Bio HB0952
      Selective GABAB agonist. Active enantiomer of (RS)-Baclofen (Cat. No. 0417) Tocris Bioscience 0796, 796

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 364.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 174.1±25.1 °C
Index of Refraction: 1.577
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 166.3±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) =  -1.32
    Log Kow (Exper. database match) =  -0.96
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    MP  (exp database):  206-208 deg C
    Subcooled liquid VP: 2.3E-006 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):  2090
       log Kow used: -0.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-012  atm-m3/mole
   Group Method:   2.08E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.740E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (exp database)
  Log Kaw used:  -9.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7446
   Biowin2 (Non-Linear Model)     :   0.5718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8346  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4191
   Biowin6 (MITI Non-Linear Model):   0.1963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3868
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 8.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6513 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.7
      Log Koc:  2.273 

 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: -0.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.115E+009  hours   (1.714E+008 days)
    Half-Life from Model Lake : 4.489E+010  hours   (1.87E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.25e-006       6.82         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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