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Home Page Flashcards Lamotrigine C9H7Cl2N5 structure - Flashcards

Lamotrigine C9H7Cl2N5 structure – Flashcards

Flashcard maker : Jacob Herring

Molecular Formula C9H7Cl2N5
Average mass 256.091 Da
Density 1.6±0.1 g/cm3
Boiling Point 503.1±60.0 °C at 760 mmHg
Flash Point 258.1±32.9 °C
Molar Refractivity 63.4±0.3 cm3
Polarizability 25.1±0.5 10-24cm3
Surface Tension 79.6±3.0 dyne/cm
Molar Volume 162.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      216-218 °C LKT Labs
      [L0349]
      217 °C Jean-Claude Bradley Open Melting Point Dataset 16377
      179 °C Biosynth Q-201221

    • Experimental LogP:

      -0.189 Vitas-M STK628377

    • Experimental Flash Point:

      258.1 °C Biosynth Q-201221

    • Experimental Gravity:

      258.1 g/mL Biosynth Q-201221

    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0495
      DMSO 10 mg/mL; Water <1 mg/mL MedChem Express HY-B0495
      Soluble in DMSO Axon Medchem 1353
      Soluble to 10 mM in ethanol and to 100 mM in DMSO Tocris Bioscience 1611
      Warm DMSO to 20 mg/mL, warm ethanol to 25 mM, methanol LKT Labs
      [L0349]
  • Miscellaneous

    • Appearance:

      Not Available Novochemy
      [NC-26407]

    • Safety:

      20/21/22 Novochemy
      [NC-26407]
      20/21/36/37/39 Novochemy
      [NC-26407]
      25 LKT Labs
      [L0349]
      5 Axon Medchem 1353
      Danger Biosynth Q-201221
      GHS06 Biosynth Q-201221
      GHS07; GHS09 Novochemy
      [NC-26407]
      H301 Biosynth Q-201221
      H301 LKT Labs
      [L0349]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1353
      H332; H403 Novochemy
      [NC-26407]
      no pictogram Axon Medchem 1353
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1353
      P301+P310 Biosynth Q-201221
      P332+P313; P305+P351+P338 Novochemy
      [NC-26407]
      R52/53 Novochemy
      [NC-26407]
      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 1611
      T LKT Labs
      [L0349]
      UN 2811 6.1/PG 3 LKT Labs
      [L0349]
      Warning Novochemy
      [NC-26407]
      Warning Axon Medchem 1353

    • Target Organs:

      5-HT receptor antagonist;Sodium Channel inhibitor TargetMol T0680

    • Drug Status:

      approved BIONET-Key Organics KS-1074

    • Compound Source:

      synthetic; BW-430C Microsource
      [01505610]

    • Bio Activity:

      5-HT receptor; Sodium channel TargetMol T0680
      Anticonvulsant. Inhibits glutamate release, possibly through inhibition of Na+, K+ and Ca2+ currents. Also blocks heterologously expressed and native ?4?2 nAChRs with a similar affinity to Na+ channel
      s. Water-soluble salt available (lamotrigine isethionate, Cat. No. 2289). Tocris Bioscience 1611
      Anticonvulsant. Inhibits glutamate release, possibly through inhibition of Na+, K+ and Ca2+ currents. Also blocks heterologously expressed and native ?4?2 nAChRs with a similar affinity to Na+ channels. Water-soluble salt available (lamotrigine isethionate, Cat. No. 2289). Tocris Bioscience 1611
      Anticonvulsant; Zerenex Molecular
      [ZBioX-0051]
      Glutamate (Ionotropic) Receptors Tocris Bioscience 1611
      Inhibits glutamate release. Anticonvulsant Tocris Bioscience 1611
      Ion Channels Tocris Bioscience 1611
      Lamotrigine(BW430C) is a novel anticonvulsant drug for inhibition of 5-HT and sodium channel MedChem Express
      Lamotrigine(BW430C) is a novel anticonvulsant drug for inhibition of 5-HT and sodium channel; Target: Sodium Channel; Lamotrigine stabilises presynaptic neuronal membranes by blockade of voltage-dependent sodium channels, thus preventing the release of excitatory neurotransmitters, particularly glutamate and aspartate [1]. MedChem Express HY-B0495
      Lamotrigine(BW430C) is a novel anticonvulsant drug for inhibition of 5-HT and sodium channel;Target: Sodium ChannelLamotrigine stabilises presynaptic neuronal membranes by blockade of voltage-dependent sodium channels, thus preventing the release of excitatory neurotransmitters, particularly glutamate and aspartate [1]. In rat cerebral cortex tissue incubated with veratrine 10 mg/L, lamotrigine is twice as potent in inhibiting the release of glutamate and aspartate (ED 50 = 5.38 mg/L for each) than the release of GABA (ED50 = 11.2 mg/L), and is much less potent in inhibiting acetylcholine release (ED50 = 25.6 mg/L) when cortical slices is exposed to veratrine 75 mg/L. Basal glutamate release is unaffected [2]. Lamotrigine inhibits high-frequency sustained repetitive firing of sodium-dependent action potentials, indicating a direct effect on voltage-activated sodium channels [3]. Lamotrigine (Lamictal), a phenyltriazine derivative, is a well established anticonvulsant agent that ha MedChem Express HY-B0495
      Ligand-gated Ion Channels Tocris Bioscience 1611
      Membrane Tranporter/Ion Channel MedChem Express HY-B0495
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0495
      Membrane Transporter/Ion Channel; Neuroscience TargetMol T0680
      Sodium Channel MedChem Express HY-B0495
  • Gas Chromatography

    • Retention Index (Kovats):

      2332 (estimated with error: 89) NIST Spectra mainlib_334997

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

Density: 1.6±0.1 g/cm3
Boiling Point: 503.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.1±32.9 °C
Index of Refraction: 1.706
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 6.30
ACD/KOC (pH 5.5): 110.57
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.05
ACD/KOC (pH 7.4): 193.70
Polar Surface Area: 91 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 162.9±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) = 0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 449.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 189.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.41E-009 (Modified Grain method)
 Subcooled liquid VP: 4.93E-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): 3127
 log Kow used: 0.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 446.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Anilines (amino-meta)
 Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.22E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.014E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.99 (KowWin est)
 Log Kaw used: -9.042 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.032
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2067
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9501 (months )
 Biowin4 (Primary Survey Model) : 2.9308 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3281
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8104
 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): 6.57E-005 Pa (4.93E-007 mm Hg)
 Log Koa (Koawin est ): 10.032
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0456 
 Octanol/air (Koa) model: 0.00264 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.622 
 Mackay model : 0.785 
 Octanol/air (Koa) model: 0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 193.3994 E-12 cm3/molecule-sec
 Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.664 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1353
 Log Koc: 3.131 

 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: 0.99 (estimated)

 Volatilization from Water:
 Henry LC: 2.22E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.221E+007 hours (1.759E+006 days)
 Half-Life from Model Lake : 4.604E+008 hours (1.918E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.000764 1.33 1000 
 Water 43.4 1.44e+003 1000 
 Soil 56.5 2.88e+003 1000 
 Sediment 0.0927 1.3e+004 0 
 Persistence Time: 1.28e+003 hr

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