ChemSpider 2D Image | Rasagiline | C12H13N

Rasagiline

  • Molecular FormulaC12H13N
  • Average mass171.238 Da
  • Monoisotopic mass171.104797 Da
  • ChemSpider ID2314553
  • defined stereocentres - 1 of 1 defined stereocentres


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(1R)-2,3-Dihydro-N-2-propynyl-1H-inden-1-amine
(1R)-N-(2-Propin-1-yl)-1-indanamin [German] [ACD/IUPAC Name]
(1R)-N-(2-Propyn-1-yl)-1-indanamine [ACD/IUPAC Name]
(1R)-N-(2-Propyn-1-yl)-1-indanamine [French] [ACD/IUPAC Name]
(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
(1R)-N-(Prop-2-yn-1-yl)indan-1-amine
136236-51-6 [RN]
1H-Inden-1-amine, 2,3-dihydro-N-2-propyn-1-yl-, (1R)- [ACD/Index Name]
(1R)-2,3-dihydro-N-2-propyn-1-yl-1H-inden-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63620 [DBID]
TV-1030 [DBID]
003N66TS6T [DBID]
CCRIS 4693 [DBID]
TVP-1012 [DBID]
UNII:003N66TS6T [DBID]
UNII-003N66TS6T [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown liquid Novochemy [NC-22474]
    • Safety:

      20/21/22 Novochemy [NC-22474]
      20/21/36/37/39 Novochemy [NC-22474]
      GHS02; GHS07; GHS09 Novochemy [NC-22474]
      H304; H403 Novochemy [NC-22474]
      IRRITANT Matrix Scientific 074739
      N04BD02 Wikidata Q420685
      P309+P311; P211; P242 Novochemy [NC-22474]
      R22 Novochemy [NC-22474]
      Warning Novochemy [NC-22474]
    • Target Organs:

      Bcl-2 activator; MAO inhibitor TargetMol T1119
    • Chemical Class:

      An indane that consists of 1-aminoindane bearing an <element>N</element>-propargyl substituent. A selective, irreversible monoamine oxidase-B inhibitor. ChEBI CHEBI:63620
    • Bio Activity:

      Apoptosis;Metabolism TargetMol T1119
      Bcl-2;MAO-B, MAO-A TargetMol T1119
      Monoamine Oxidase MedChem Express HY-14605A
      Nueronal Signaling; MedChem Express HY-14605A
      Rasagiline(AGN1135;TVP1012) is a new MAO-B inhibitor for the treatment of idiopathic Parkinson's disease. MedChem Express http://www.medchemexpress.com/rasagiline.html
      Rasagiline(AGN1135;TVP1012) is a new MAO-B inhibitor for the treatment of idiopathic Parkinson's disease. ;Target: Monoamine Oxidase (MAO)-BRasagiline (N-propargyl-1-(R)-aminoindan) is a novel, highly potent irreversible monoamine oxidase (MAO)-B inhibitor, anti-Parkinsonian drug. Rasagiline is effective as monotherapy or adjunct to L-Dopa for patients with early and late Parkinson's disease (PD) [1]. Rasagiline inhibits MAO-B more potently than selegiline and has the advantage of once-daily dosing. In several large, randomized, placebo-controlled trials, rasagiline has demonstrated efficacy as monotherapy in early PD and as adjunctive therapy in advanced PD. In addition, rasagiline has been shown to have neuroprotective effects in in vitro and in vivo studies. The recently completed delayed-start ADAGIO (Attenuation of Disease Progression with Azilect Given Once-daily) trial suggests a potential disease-modifying effect for rasagiline 1 mg/day, though the clinical import of this f MedChem Express HY-14605A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 305.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 146.8±20.0 °C
Index of Refraction: 1.577
Molar Refractivity: 53.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 18.41
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 32.73
ACD/KOC (pH 7.4): 387.80
Polar Surface Area: 12 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 162.7±5.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00365  (Modified Grain method)
    Subcooled liquid VP: 0.00884 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):  3733
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  798.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.203E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -5.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8745
   Biowin2 (Non-Linear Model)     :   0.9059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7703  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2725
   Biowin6 (MITI Non-Linear Model):   0.1950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4489
 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):  1.18 Pa (0.00884 mm Hg)
  Log Koa (Koawin est  ): 7.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-006 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.19E-005 
       Mackay model           :  0.000204 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3589 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6110
      Log Koc:  3.786 

 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 = 1.301 (BCF = 19.98)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4055  hours   (169 days)
    Half-Life from Model Lake : 4.435E+004  hours   (1848 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.248           2.56         1000       
   Water     26.3            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 461 hr




                    

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