ChemSpider 2D Image | cinnarizine | C26H28N2

cinnarizine

  • Molecular FormulaC26H28N2
  • Average mass368.514 Da
  • Monoisotopic mass368.225250 Da
  • ChemSpider ID1264793
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-piperazine
1-(Diphenylmethyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-(Diphenylmethyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-(Diphénylméthyl)-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1021
1-Cinnamyl-4-benzhydrylpiperazine
1-Diphenylmethyl-4-trans-cinnamylpiperazine
206-064-8 [EINECS]
240-749-2 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS001605 [DBID]
AIDS-001605 [DBID]
BRN 0626121 [DBID]
C5270_SIGMA [DBID]
D01295 [DBID]
EU-0100314 [DBID]
MLS000028498 [DBID]
nchembio790-comp28 [DBID]
NSC290687 [DBID]
Prestwick_115 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N07CA02 Wikidata Q775073
      None LKT Labs [C3251]
    • Target Organs:

      Calcium Channel inhibitor;Histamine Receptor antagonist TargetMol T0903
    • Drug Status:

      approved BIONET-Key Organics KS-5155
    • Bio Activity:

      Calcium Channel Histamine Receptor MedChem Express HY-B1090
      Calcium Channel;Histamine H1 receptor TargetMol T0903
      Cerebral blood flow improver used for treatment of apoplexy and arteriosclerosis Zerenex Molecular [ZBioX-0613]
      Cinnarizine is an antihistamine and a calcium channel blocker, promote cerebral blood flow, used to treat cerebral apoplexy, post-trauma cerebral symptoms, and cerebral arteriosclerosis. MedChem Express http://www.medchemexpress.com/Methylphenidate.html, HY-B1090
      GPCR/G protein MedChem Express HY-B1090
      GPCR/G protein; Membrane Tranporter/Ion Channel; MedChem Express HY-B1090
      Histamine Receptor MedChem Express HY-B1090
      Membrane Transporter/Ion Channel TargetMol T0903
  • Gas Chromatography
    • Retention Index (Kovats):

      3107 (estimated with error: 83) NIST Spectra mainlib_158442, replib_248397
      3052 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 298577; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
      3055 (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: 298577; 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
    • Retention Index (Normal Alkane):

      3040 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 298577; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Toxicological detection of ethylenediamine and piperazine antihistamines and their metabolites in urine by computerized gas chromatography-mass spectrometry, Fresenius Z. Anal. Chem., 331, 1988, 744-756., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 298577; Active phase: HP-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Grigor'ev, A.M.; Bozhko, E.S.; Rudakova, L.V., Use of correlation between retention indices on low-polarity phases for screening comp-lex mixtures by gas chromatography-mass spectrometry, Rus. J. Anal. Chem., 64(2), 2009, 140-143, In original 156-159.) NIST Spectra nist ri
      3010 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 298577; 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
      3070 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 298577; Active phase: SE-30; 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
      3065 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 298577; 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
      3069.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 298577; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri
      3040.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 298577; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      3068.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 298577; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 229.8±14.6 °C
Index of Refraction: 1.626
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 132.05
ACD/KOC (pH 5.5): 411.80
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3319.34
ACD/KOC (pH 7.4): 10351.28
Polar Surface Area: 6 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 337.2±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) =  5.44
    Log Kow (Exper. database match) =  5.77
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 8.83E-008 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):  0.5755
       log Kow used: 5.77 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  750 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92987 mg/L
    Wat Sol (Exper. database match) =  750.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (exp database)
  Log Kaw used:  -9.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5459
   Biowin2 (Non-Linear Model)     :   0.2188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9412  (months      )
   Biowin4 (Primary Survey Model) :   2.7547  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2997
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6586
 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):  1.18E-005 Pa (8.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.9493 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 276.5493 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.634 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.847 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.856E+007
      Log Koc:  7.268 

 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 = 3.743 (BCF = 5532)
       log Kow used: 5.77 (expkow database)

 Volatilization from Water:
    Henry LC:  4.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.768E+008  hours   (1.153E+007 days)
    Half-Life from Model Lake :  3.02E+009  hours   (1.258E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.000161        0.772        1000       
   Water     3.06            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  42.5            1.3e+004     0          
     Persistence Time: 4.79e+003 hr




                    

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