PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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]
200-659-6 [EINECS]
214-486-9 [EINECS]
4-Amino-3-(4-chlorophenyl)butanoic acid [ACD/IUPAC Name]
4-Amino-3-(4-chlorphenyl)butansäure [German] [ACD/IUPAC Name]
More...

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

2956 [DBID]
H789N3FKE8 [DBID]
MW5084200 [DBID]
UNII:H789N3FKE8 [DBID]
3OHN4989XM [DBID]
B5399_SIGMA [DBID]
Ba 34647 [DBID]
Ba-34647 [DBID]
BRN 2104494 [DBID]
C 34647Ba [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Amine; Drug; GABA Agonist; Muscle Relaxant; Muscle Relaxant, Central; Metabolite; Muscle Relaxant, Skeletal; Synthetic Compound; Neuromuscular Agent Toxin, Toxin-Target Database T3D2554
    • 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, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2972
    • 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
      Biochemicals & small molecules/Agonists & activators Hello Bio [HB0953]
      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
      Receptors & Transporters/G protein coupled receptors/GABA<sub>B</sub> Hello Bio [HB0953]
      Selective GABA<sub>B</sub> receptor agonist Hello Bio [HB0953]
      Selective GABA<sub>B</sub> receptor agonist. Decreases nicotine intake in a model of addiction. Shows antinociceptive, antispastic and myorelaxant actions. Blood-brain barrier permeable. Hello Bio [HB0953]
      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




                    

Click to predict properties on the Chemicalize site






Advertisement