ChemSpider 2D Image | pentetrazol | C6H10N4

pentetrazol

  • Molecular FormulaC6H10N4
  • Average mass138.170 Da
  • Monoisotopic mass138.090546 Da
  • ChemSpider ID5704

More details:



Featured data source



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

1,5-pentamethylene-1h-tetrazole
1,5-Pentamethylenetetrazole
200-219-3 [EINECS]
4-26-00-01713 [Beilstein]
4-26-00-01713 (Beilstein Handbook Reference) [Beilstein]
54-95-5 [RN]
5H-Tetrazolo[1,5-a]azepine, 6,7,8,9-tetrahydro- [ACD/Index Name]
6,7,8,9-Tetrahydro-5H-tetraazolo[1,5-a]azepine
6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepin [German] [ACD/IUPAC Name]
6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TT 87 [DBID]
XF8225000 [DBID]
AI3-23994 [DBID]
AIDS159832 [DBID]
AIDS-159832 [DBID]
BE 2254 | [DBID]
Biomol-NT_000269 [DBID]
BL 4162A | [DBID]
BPBio1_000027 [DBID]
BPBio1_000860 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 140 mg kg-1, IPR-RAT LD50 62 mg kg-1, ORL-MUS LD50 88 mg kg-1, IVN-RBT LD50 69 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      25 Alfa Aesar L16185
      36-45 Alfa Aesar L16185
      6.1 Alfa Aesar L16185
      Danger Alfa Aesar L16185
      H301 Alfa Aesar L16185
      P264-P270-P301+P310-P321-P405-P501a Alfa Aesar L16185
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Alfa Aesar L16185
    • Target Organs:

      GABAR antagonist TargetMol T1413
    • Chemical Class:

      An organic heterobicyclic compound that is 1<element>H</element>-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. ChEBI CHEBI:34910
    • Compound Source:

      synthetic Microsource [02300347]
    • Bio Activity:

      Biochemicals & small molecules Hello Bio [HB0481]
      CNS stimulant Tocris Bioscience 2687
      CNS stimulant Hello Bio [HB0481]
      CNS stimulant that induces kindling in vivo. Causes alterations in excitatory and inhibitory neurotransmitter systems. Tocris Bioscience 2687
      CNS stimulant. Induces kindling of seizures in vivo and changes the excitatory and inhibitory neurotransmitter balance. Decreases &micro;-opioid and GABA<sub>A</sub> receptors and causes an increase in glutamate and aspartate. Potentially acts as a non-competitive GABA<sub>A</sub> receptor antagonist. Shows convulsive actions. Hello Bio [HB0481]
      GABA Receptor MedChem Express HY-B1242
      GABAA and A-rho Receptors Tocris Bioscience 2687
      GABAR TargetMol T1413
      Ion Channels Tocris Bioscience 2687
      Ion channels/Ligand-gated ion channel/GABA<sub>A</sub> Hello Bio [HB0481]
      Ligand-gated Ion Channels Tocris Bioscience 2687
      Membrane Tranporter/Ion Channel MedChem Express HY-B1242
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-B1242
      Neuroscience TargetMol T1413
      Pentylenetetrazol is a GABA(A) receptor antagonist, kindles model of epilepsy. MedChem Express
      Pentylenetetrazol is a GABA(A) receptor antagonist, kindles model of epilepsy.; Target: GABA(A) receptor; Pentylenetetrazol is a drug used as a circulatory and respiratory stimulant. MedChem Express HY-B1242
      Pentylenetetrazol is a GABA(A) receptor antagonist, kindles model of epilepsy.;Target: GABA(A) receptorPentylenetetrazol is a drug used as a circulatory and respiratory stimulant. High doses cause convulsions. MedChem Express HY-B1242
  • Gas Chromatography
    • Retention Index (Kovats):

      1615 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 54955; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
      1570 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 54955; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30.) NIST Spectra nist ri
      1600 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 54955; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
      2683 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 200 C; CAS no: 54955; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 200 C; CAS no: 54955; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1600 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 54955; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1552 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 54955; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1556.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 54955; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri
      1559.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 54955; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri
      1578.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 17 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 100 C; End T: 300 C; End time: 4 min; CAS no: 54955; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lho, D.-S.; Shin, H.-S.; Kang, B.-K.; Park, J., Systematic analysis of stimulants and narcotic analgesics by gas chromatography with nitrogen specific detection and mass spectrometry, J. Anal. Toxicol., 14, 1990, 73-76.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 339.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.0±19.3 °C
Index of Refraction: 1.719
Molar Refractivity: 38.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.31
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.32
Polar Surface Area: 44 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 96.8±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) =  0.87
    Log Kow (Exper. database match) =  0.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0285  (Modified Grain method)
    MP  (exp database):  59.5 deg C
    Subcooled liquid VP: 0.0597 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):  3169
       log Kow used: 0.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0022e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (exp database)
  Log Kaw used:  -3.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.8353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8190  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3243
   Biowin6 (MITI Non-Linear Model):   0.3449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2342
 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):  7.96 Pa (0.0597 mm Hg)
  Log Koa (Koawin est  ): 3.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E-007 
       Octanol/air (Koa) model:  5.6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-005 
       Mackay model           :  3.01E-005 
       Octanol/air (Koa) model:  4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7853 E-12 cm3/molecule-sec
      Half-Life =     1.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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: 0.14 (expkow database)

 Volatilization from Water:
    Henry LC:  1.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       47.7  hours   (1.988 days)
    Half-Life from Model Lake :      618.9  hours   (25.79 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.35            37.8         1000       
   Water     46.7            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 326 hr




                    

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