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Zolpidem C19H21N3O structure – Flashcards

Flashcard maker : Anthony Richie

Contents

Experimental Melting Point:
Experimental Solubility:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₉H₂₁N₃O
Average mass	307.389 Da
Density	1.1±0.1 g/cm³
Boiling Point
Flash Point
Molar Refractivity	93.5±0.5 cm³
Polarizability	37.1±0.5 10^-24cm³
Surface Tension	40.1±7.0 dyne/cm
Molar Volume	273.0±7.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  196 °C Jean-Claude Bradley Open Melting Point Dataset 16935, 21440
- Experimental Solubility:
  
  10 mM in DMSO MedChem Express HY-17441
  
  100 mM in ethanol;50 mM in DMSO; MedChem Express HY-17441
  
  Soluble to 100 mM in ethanol and to 50 mM in DMSO Tocris Bioscience 0655, 655

Miscellaneous

Compound Source:

synthetic; SL-80.0750-23N Microsource
[01505369]

Bio Activity:

Benzodiazepine agonist Tocris Bioscience 0655, 655

Benzodiazepine agonist with high selectivity for ?1-subunit-containing GABAA receptors (BZ/?1 site) and very high intrinsic activity. Ki values are 20, 400 and ? 5000 nM for ?1-, ?2-/?3-, and ?5-conta
ining GABAA receptors respectively. Hypnotic that does not induce physical dependence. Tocris Bioscience 0655

Benzodiazepine agonist with high selectivity for ?1-subunit-containing GABAA receptors (BZ/?1 site) and very high intrinsic activity. Ki values are 20, 400 and ? 5000 nM for ?1-, ?2-/?3-, and ?5-containing GABAA receptors respectively. Hypnotic that does not induce physical dependence. Tocris Bioscience 655

GABA Receptor MedChem Express HY-17441

GABAA and A-rho Receptors Tocris Bioscience 655

Ion Channels Tocris Bioscience 655

Ligand-gated Ion Channels Tocris Bioscience 655

Membrane Transporter/Ion Channel MedChem Express HY-17441

Membrane Transporter/Ion Channel; Neuronal Signaling; MedChem Express HY-17441

Zolpidem(SL 800750) is an inhibitory neurotransmitter, by binding to GABAA receptors at the same location as benzodiazepines. MedChem Express

Zolpidem(SL 800750) is an inhibitory neurotransmitter, by binding to GABAA receptors at the same location as benzodiazepines.;IC50 Value: 75 nM (EC50)[1];Target: GABAA receptor;In vitro: All granule cell GABAR currents were uniformly sensitive to Zn2+ (IC50 = 29 microM), diazepam (EC50 = 158 nM), zolpidem (EC50 = 75 nM), and dimethoxyl-4-ethyl-beta-carboline-3-carboxylate (IC50 = 60 nM) [1]. The kinetic profile for zolpidem metabolite formation by each individual cytochrome was combined with estimated relative abundances based on immunological quantification, yielding projected contributions to net intrinsic clearance of: 61% for 3 A4, 22% for 2C9, 14% for 1A2, and less than 3% for 2D6 and 2C19 [2].;In vivo: Studying alpha1(H101R) mice, which possess zolpidem-insensitive alpha(1)-GABA(A) receptors, we show that the sedative action of zolpidem is exclusively mediated by alpha(1)-GABA(A) receptors [3]. In wild type mice, zolpidem depressed motor activity in a dose-dependent manner ( MedChem Express HY-17441

Gas Chromatography

Retention Index (Kovats):

2483 (estimated with error: 83) NIST Spectra mainlib_247600, replib_312376, replib_335470

2788 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Start T: 250 C; CAS no: 82626480; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Ahrens, B.; Schutz, H.; Seno, H.; Weiler, G., Screening, identification and determination of the two new hypnotics zolpidem and zopiclone, Arzneim. Forsch., 44(7), 1994, 799-802.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2797.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 82626480; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri

2814.4 (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: 82626480; 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

2756 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 210 C; End T: 285 C; CAS no: 82626480; Active phase: Ultra-2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Gaillard, Y.; Gay-Montchamp, J.-P.; Ollagnier, M., Simultaneous screening and quantitation of alpidem, zolpidem, buspirone and benzodiazepines by dual-channel gas chromatography using electron-capture and nitrogen-phosphorus detection after solid-phase extraction, J. Chromatogr., 622, 1993, 197-208.) 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.601
Molar Refractivity:	93.5±0.5 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	3.07
ACD/LogD (pH 5.5):	2.03
ACD/BCF (pH 5.5):	11.13
ACD/KOC (pH 5.5):	95.50
ACD/LogD (pH 7.4):	3.06
ACD/BCF (pH 7.4):	119.95
ACD/KOC (pH 7.4):	1029.59
Polar Surface Area:	38 Å²
Polarizability:	37.1±0.5 10^-24cm³
Surface Tension:	40.1±7.0 dyne/cm
Molar Volume:	273.0±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) = 3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 510.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 217.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.32E-010 (Modified Grain method)
 MP (exp database): 196 deg C
 Subcooled liquid VP: 1.46E-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): 5.737
 log Kow used: 3.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.7346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.71E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.636E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.85 (KowWin est)
 Log Kaw used: -13.155 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.005
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9754
 Biowin2 (Non-Linear Model) : 0.9555
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2411 (months )
 Biowin4 (Primary Survey Model) : 3.4041 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0098
 Biowin6 (MITI Non-Linear Model): 0.0164
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4243
 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): 1.95E-006 Pa (1.46E-008 mm Hg)
 Log Koa (Koawin est ): 17.005
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54 
 Octanol/air (Koa) model: 2.48E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.982 
 Mackay model : 0.992 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 146.0711 E-12 cm3/molecule-sec
 Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.879 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.645E+004
 Log Koc: 4.422 

 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 = 2.264 (BCF = 183.6)
 log Kow used: 3.85 (estimated)

 Volatilization from Water:
 Henry LC: 1.71E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.003E+011 hours (2.501E+010 days)
 Half-Life from Model Lake : 6.549E+012 hours (2.729E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 23.72 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 23.45 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 3.97e-007 1.76 1000 
 Water 8.68 1.44e+003 1000 
 Soil 89.5 2.88e+003 1000 
 Sediment 1.8 1.3e+004 0 
 Persistence Time: 2.9e+003 hr

Click to predict properties on the Chemicalize site

Zolpidem C19H21N3O structure – Flashcards

Experimental Melting Point:

Experimental Solubility:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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