ChemSpider 2D Image | tizanidine | C9H8ClN5S

tizanidine

  • Molecular FormulaC9H8ClN5S
  • Average mass253.711 Da
  • Monoisotopic mass253.018890 Da
  • ChemSpider ID5287

More details:

Featured data source
The Merck Index Online

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

2,1,3-Benzothiadiazol-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)- [ACD/Index Name]
51322-75-9 [RN]
5-Chlor-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amin [German] [ACD/IUPAC Name]
5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine [ACD/IUPAC Name]
5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine [French] [ACD/IUPAC Name]
Tizanidina [Spanish] [INN]
tizanidine [INN] [Wiki]
Tizanidinum [Latin] [INN]
ZANAFLEX [Trade name]
(5-Chloro-benzo[1,2,5]thiadiazol-4-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine
More...

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

4697 [DBID]
6AI06C00GW [DBID]
CHEBI:63629 [DBID]
618691 [DBID]
AB 021 [DBID]
BRN 0618691 [DBID]
C07452 [DBID]
PubChem Substance ID 329831176 [DBID]
UNII:6AI06C00GW [DBID]
UNII-6AI06C00GW [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Amine; Amide; Drug; Adrenergic alpha-Agonist; Muscle Relaxant; Muscle Relaxant, Central; Anticonvulsant; Analgesic; Parasympatholytic; Metabolite; Muscle Relaxant, Skeletal; Synthetic Compound; Neuromuscular Agent; Adrenergic alpha-2 Receptor Agonist Toxin, Toxin-Target Database T3D2862

    • Safety:

      M03BX02 Wikidata Q423538

    • Chemical Class:

      2,1,3-Benzothiadiazole substituted at C-4 by a <greek>Delta</greek><smallsup>1</smallsup>-imidazolin-2-ylamino group and at C-4 by a chloro group. It is an agonist at <greek>alpha</greek><smallsub>2< /smallsub>-adrenergic receptor sites. ChEBI CHEBI:63629

    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-B0194
      GPCR/G protein MedChem Express HY-B0194
      GPCR/G protein; MedChem Express HY-B0194
      Tizanidine is an ?2-adrenergic receptor agonist and inhibits neurotransmitter release from CNS noradrenergic neurons.; Target: ?2-adrenergic receptor; Tizanidine is a drug that is used as a muscle relaxant. MedChem Express HY-B0194
  • Gas Chromatography

    • Retention Index (Kovats):

      2332 (estimated with error: 89) NIST Spectra mainlib_162088

    • Retention Index (Normal Alkane):

      2488.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 51322759; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 391.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.4±30.7 °C
Index of Refraction: 1.885
Molar Refractivity: 64.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.39
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.54
ACD/KOC (pH 7.4): 54.11
Polar Surface Area: 90 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 78.3±7.0 dyne/cm
Molar Volume: 139.4±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  1544
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -11.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2106
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1383
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2749
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  1.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5658 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2860
      Log Koc:  3.456 

 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 = 0.350 (BCF = 2.239)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+010  hours   (5.33E+008 days)
    Half-Life from Model Lake : 1.396E+011  hours   (5.815E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       9.41e-006       2.87         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement