ChemSpider 2D Image | Baclofen | C10H12ClNO2

Baclofen

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID2197

More details:



Featured data source



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

(±)-Baclofen
(±)-Baclofen
(±)-β-(Aminomethyl)-4-chlorobenzenepropanoic acid
(R,S)-Baclofen
1134-47-0 [RN]
214-486-9 [EINECS]
2956
4-Amino-3-(4-chlorophenyl)butanoic acid [ACD/IUPAC Name]
4-Amino-3-(4-chlorphenyl)butansäure [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H789N3FKE8 [DBID]
UNII:H789N3FKE8 [DBID]
. [DBID]
3OHN4989XM [DBID]
B5399_SIGMA [DBID]
Ba 34647 [DBID]
BRN 2104494 [DBID]
CCRIS 3722 [DBID]
D00241 [DBID]
DivK1c_000001 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      61-25-36/37/38-42/43 LKT Labs [B0110]
      H301 H315 H317 H319 H334 H335 H360 LKT Labs [B0110]
      IRRITANT Matrix Scientific 064366
      M03BX01 Wikidata Q413717
      T LKT Labs [B0110]
      UN 2811 6.1/PG 3 LKT Labs [B0110]
    • Target Organs:

      GABAR agonist TargetMol T1065
    • Chemical Class:

      A monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscl e relaxant. ChEBI CHEBI:2972
    • Drug Status:

      approved BIONET-Key Organics HS-1001
    • Compound Source:

      synthetic Microsource [01500135]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 417
      Baclofen is a gamma-amino-butyric acid (GABA) derivative used as a skeletal muscle relaxant. MedChem Express
      Baclofen is a gamma-amino-butyric acid (GABA) derivative used as a skeletal muscle relaxant.; Target: GABA Receptor; Baclofen, a lipophilic analog of gamma-aminobutyric acid, is clinically used to control spasticity. MedChem Express HY-B0007
      Baclofen is a gamma-amino-butyric acid (GABA) derivative used as a skeletal muscle relaxant.;Target: GABA ReceptorBaclofen, a lipophilic analog of gamma-aminobutyric acid, is clinically used to control spasticity. Baclofen pretreatment (3 mg/kg) not only prolonged the time taken for animals to reach a core body temperature of 40 degrees C (P < 0.001), but also reduced the percentage of rats attaining a core body temperature of 40 degrees C [1]. Baclofen overdose may result in coma, apnea, autonomic disturbances, cardiac conduction abnormalities, and seizures. Levels obtained shortly after overdose correlate with length of mechanical ventilation [2]. MedChem Express HY-B0007
      GABA Receptor MedChem Express HY-B0007
      GABA-B Receptor TargetMol T1065
      GABAB Receptors Tocris Bioscience 417
      Membrane Tranporter/Ion Channel MedChem Express HY-B0007
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-B0007
      Neuroscience TargetMol T1065
      Selective GABAB agonist Tocris Bioscience 0417, 417
      Selective GABAB receptor agonist. Skeletal muscle relaxant. (R)-Baclofen (Cat. No. 0796) also available. Tocris Bioscience 0417, 417
      Selective GABAB receptor agonist. Skeletal muscle relaxant. R-enantiomer also available. Tocris Bioscience 417
  • Gas Chromatography
    • Retention Index (Kovats):

      1807 (estimated with error: 89) NIST Spectra mainlib_290937, replib_248046, replib_312995
    • Retention Index (Linear):

      2018.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1134470; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

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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