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Inherent Properties, Identifiers and References
ChemSpider ID: 2034
Empirical Formula: C17H13ClN4
Molecular Weight: 308.7649
Nominal Mass: 308 Da
Average Mass: 308.7649 Da
Monoisotopic Mass: 308.082874 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodia​zepine
SMILES: Clc3cc2\C(=N/Cc1nnc(n1c2cc3)C)c4ccccc4
InChI: InChI=1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-1​3(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
InChIKey: VREFGVBLTWBCJP-UHFFFAOYAT
(Details...) Wikipedia Article(s)
Alprazolam, also known under the trade names Xanax and Niravam, is a short-acting drug of the benzodiazepine class used to treat moderate to severe anxiety disorders, panic attacks, and as an adjunctive treatment for anxiety associated with major depression. It is also available in an extended release form, Xanax XR. Both forms are now available generically. Read more... or Edit at Wikipedia...
Associated Data Sources and Commercial Suppliers
Disclaimer (Details...) Supplemental Information
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

249-349-2 [EINECS/ELINCS]

28981-97-7 [RN]

4H-(1,2,4​)Triazolo​(4,3-a)(1​,4)benzod​iazepine,​ 8-chloro​-1-methyl​-6-phenyl-

4H-[1,2,4​]triazolo​[4,3-a][1​,4]benzod​iazepine,​ 8-chloro​-1-methyl​-6-phenyl-

8-Chlor-1​-methyl-6​-phenyl-4​H-[1,2,4]​triazolo[​4,3-a][1,​4]benzodi​azepin

8-chloro-​1-methyl-​6-phenyl-​4H-[1,2,4​]triazolo​[4,3-a][1​,4]benzod​iazepine

8-chloro-​1-méthyl-​6-phényl-​4H-[1,2,4​]triazolo​[4,3-a][1​,4]benzod​iazépine

Alprazolam [Wiki]

Alprazola​m (JP15/U​SP)

Alprazola​m [USAN:B​AN:INN:JA​N]

More...
Database ID(s)

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(Details...) Predicted Properties
LogP: ACD/LogP: 2.50
XLogP: 4.90
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2.5 ACD/LogD (pH 7.4): 2.5
ACD/BCF (pH 5.5): 46.67 ACD/BCF (pH 7.4): 46.71
ACD/KOC (pH 5.5): 544.74 ACD/KOC (pH 7.4): 545.23
#H bond acceptors: 4 #H bond donors: 0
#Freely Rotating Bonds: 1 Polar Surface Area: 43.07 Å2
Index of Refraction: 1.71 Molar Refractivity: 88.22 cm3
Molar Volume: 225.5 cm3 Polarizability: 34.97 10-24cm3
Surface Tension: 52.1 dyne/cm Density: 1.36 g/cm3
Flash Point: 261.6 °C Enthalpy of Vaporization: 77.94 kJ/mol
Boiling Point: 509 °C at 760 mmHg Vapour Pressure: 1.77E-10 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.87
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-008  (Modified Grain method)
    Subcooled liquid VP: 7.84E-007 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):  13.1
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.117E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -9.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6009
   Biowin2 (Non-Linear Model)     :   0.2660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1488
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4906
 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):  0.000105 Pa (7.84E-007 mm Hg)
  Log Koa (Koawin est  ): 11.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.0811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6246 E-12 cm3/molecule-sec
      Half-Life =     1.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.151E+006
      Log Koc:  6.333 

 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 = 0.932 (BCF = 8.559)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  9.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+008  hours   (4.388E+006 days)
    Half-Life from Model Lake : 1.149E+009  hours   (4.786E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000217        33.7         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 3, 8, 2, 0, 17, 0, 1, 1, 0, 3, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.74
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.70
Other EnzymesCOX-2, cyclooxygenase-21cx20.21
KinasesEGFr, epidermal growth factor receptor1m170.09
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.08
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.02
KinasesP38 MAP, P38 mitogen activated protein1kv20.02
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.02
Serine ProteasesFXa, factor Xa1f0r0.02
MetalloenzymesPDE5, phosphodiesterase 51xp00.02
KinasesSRC, tyrosine kinase SRC2src0.01
Serine ProteasesThrombin1ba80.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
KinasesHSP90, human heat shock protein 901uy60.01
Other EnzymesCOX-1, cyclooxygenase-11p4g0.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Serine ProteasesTrypsin1bju0.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Other EnzymesHIVPR, HIV protease1hpx0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
Other EnzymesNA, neuraminidase1a4g0.00
KinasesTK, thymidine kinase1kim0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
Other EnzymesAChE, acetylcholinesterase1eve0.00