ChemSpider 2D Image | Minoxidil | C9H15N5O


  • Molecular FormulaC9H15N5O
  • Average mass209.248 Da
  • Monoisotopic mass209.127655 Da
  • ChemSpider ID10438564

More details:

Featured data source

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

2,4-Pyrimidinediamine, 6-(1-piperidinyl)-, 3-oxide [ACD/Index Name]
253-874-2 [EINECS]
2-Imino-6-(1-piperidinyl)-1,2-dihydro-4-pyrimidinamin-3-oxid [German] [ACD/IUPAC Name]
2-Imino-6-(1-piperidinyl)-1,2-dihydro-4-pyrimidinamine 3-oxide [ACD/IUPAC Name]
3-Oxyde de 2-imino-6-(1-pipéridinyl)-1,2-dihydro-4-pyrimidinamine [French] [ACD/IUPAC Name]
3-Oxyde de 6-(1-pipéridinyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
4-Pyrimidinamine, 1,2-dihydro-2-imino-6-(1-piperidinyl)-, 3-oxide [ACD/Index Name]
6-(1-Piperidinyl)-2,4-pyrimidindiamin-3-oxid [German] [ACD/IUPAC Name]
6-(1-Piperidinyl)-2,4-pyrimidinediamine 3-oxide [ACD/IUPAC Name]

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

2987 [DBID]
BRN 0886240 [DBID]
HSDB 6538 [DBID]
nchembio.79-comp10 [DBID]
U 10858 [DBID]
U-10858 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C02DC01 Wikidata Q424165
      D11AX01 Wikidata Q424165
      IRRITANT Matrix Scientific 075760
      Xn Abblis Chemicals AB1009393
    • Chemical Class:

      A pyrimidine <element>N</element>-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. ChEBI CHEBI:6942
    • Compound Source:

      synthetic Microsource [01500415]
    • Bio Activity:

      Antihypertensive. Antialopecia agent. Kir6 channel (KATP) activator. Tocris Bioscience 0583, 583
      Biochemicals & small molecules/Agonists & activators Hello Bio [HB1094]
      Inward rectifier Potassium Channels Tocris Bioscience 583
      Ion Channels Tocris Bioscience 583
      Ion channels/Voltage-gated ion channel/Potassium Channels/Inwardly rectifying (K<sub>ir</sub>) Hello Bio [HB1094]
      K<sub>ir</sub>6 (K<sub>ATP</sub>) channel activator. Shows actions against hypertension and alopecia. Hello Bio [HB1094]
      K<sub>ir</sub>6 channel activator Hello Bio [HB1094]
      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, 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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