Minoxidil C9H15N5O structure Flashcards

Flashcard maker : Sienna Rogers

C9H15N5O structure
Molecular Formula C9H15N5O
Average mass 209.248 Da
Density 1.5±0.1 g/cm3
Boiling Point 544.9±60.0 °C at 760 mmHg
Flash Point 283.4±32.9 °C
Molar Refractivity 54.6±0.5 cm3
Polarizability 21.6±0.5 10-24cm3
Surface Tension 71.5±7.0 dyne/cm
Molar Volume 137.6±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      248 °C Jean-Claude Bradley Open Melting Point Dataset 17017, 17245, 26020
      273 °C Biosynth Q-201408
      254-259 °C (Decomposes) LabNetwork LN00173818
      248-265 °C BIONET-Key Organics GS-3605
    • Experimental Flash Point:

      167 °C Biosynth Q-201408
    • Experimental Solubility:

      10 mM in H2O MedChem Express HY-B0112
      DMSO 0.25 mg/mL; Water <1 mg/mL; Ethanol <1 mg/mL MedChem Express http://www.medchemexpress.com/Pizotifen.html, HY-B0112
      Soluble to 25 mM in ethanol and to 25 mM in DMSO Tocris Bioscience 0583
      Soluble to 25 mM in ethanol and to 25 mM in DMSO with gentle warming Tocris Bioscience 0583, 583
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-201408
      H302; H315; H319; H335 Biosynth Q-201408
      IRRITANT Matrix Scientific 075760
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201408
      Warning Biosynth Q-201408
      Xn Abblis Chemicals AB1009393
    • Compound Source:

      synthetic Microsource
      [01500415]
    • Bio Activity:

      Antihypertensive. Antialopecia agent. Kir6 channel (KATP) activator. Tocris Bioscience 0583, 583
      Inward rectifier Potassium Channels Tocris Bioscience 583
      Ion Channels Tocris Bioscience 583
      Kir6 channel (KATP) opener Tocris Bioscience 0583, 583
      Membrane Tranporter/Ion Channel MedChem Express HY-B0112
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0112
      Minoxidil(U 10858) is an antihypertensive vasodilator medication. MedChem Express http://www.medchemexpress.com/Pizotifen.html, HY-B0112
      Minoxidil(U 10858) is an antihypertensive vasodilator medication. ;Target: potassium channel Minoxidil, a potent antihypertensive agent, induces generalized hypertrichosis when administered systemically, or localized hair regrowth when applied topically to sites of severe alopecia areata. The pharmacologic mechanisms by which minoxidil stimulates hair growth are unknown. This study was designed to examine whether minoxidil has direct effects on neonatal murine epidermal cells in culture. In the presence of minoxidil, cultures showed a marked dose-dependent second peak of DNA synthesis 8-10 days after culture initiation. In addition, two morphologically distinct cell types appeared. Indirect immunofluorescence staining with keratin-specific antibody revealed cytoplasmic keratin fibers, suggesting the epidermal origin of these cells. Our experiments demonstrate that minoxidil can affect epidermal cells in culture by altering their growth pattern and phenotypic appearance [1] . Finite MedChem Express HY-B0112
      Potassium Channels Tocris Bioscience 583
      Potassiun Channel MedChem Express HY-B0112

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±32.9 °C
Index of Refraction: 1.724
Molar Refractivity: 54.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 28.62
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 87.65
Polar Surface Area: 94 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 71.5±7.0 dyne/cm
Molar Volume: 137.6±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) = 0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 396.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 164.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.07E-008 (Modified Grain method)
 Subcooled liquid VP: 2.18E-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): 3.716e+004
 log Kow used: 0.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2020.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.008E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0253
 Biowin2 (Non-Linear Model) : 0.0024
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2098 (months )
 Biowin4 (Primary Survey Model) : 3.0396 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2067
 Biowin6 (MITI Non-Linear Model): 0.0039
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4899
 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): 0.000291 Pa (2.18E-006 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0103 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.272 
 Mackay model : 0.452 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 225.7472 E-12 cm3/molecule-sec
 Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.569 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 282.9
 Log Koc: 2.452 

 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: 0.02 (estimated)

 Volatilization from Water:
 Henry LC: 6.01E-013 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.413E+009 hours (5.888E+007 days)
 Half-Life from Model Lake : 1.541E+010 hours (6.423E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.02e-005 1.14 1000 
 Water 48.7 1.44e+003 1000 
 Soil 51.2 2.88e+003 1000 
 Sediment 0.0957 1.3e+004 0 
 Persistence Time: 1.18e+003 hr




 

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