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Search term: KWTSXDURSIMDCE-QMMMGPOBBF
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Inherent Properties, Identifiers and References
ChemSpider ID: 5621
Empirical Formula: C9H13N
Molecular Weight: 135.2062
Nominal Mass: 135 Da
Average Mass: 135.2062 Da
Monoisotopic Mass: 135.104799 Da
Systematic Name: (2S)-1-phenylpropan-2-amine
SMILES: N[C@H](Cc1ccccc1)C
InChI: InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/​s1
InChIKey: KWTSXDURSIMDCE-QMMMGPOBBF
Std. InChI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0​/s1
Std. InChIKey: KWTSXDURSIMDCE-QMMMGPOBSA-N
(Details...) Wikipedia Article(s)
Dextroamphetamine is a psychostimulant drug which is known to produce increased wakefulness and focus in association with decreased fatigue and decreased appetite. Drugs with similar psychoactive properties can be referred to or described as "amphetamine analogues", "amphetamine-like", or having "amphetaminergic" effects. Enantiomerically pure dextroamphetamine is more potent than racemic amphetamine and has stimulant properties similar to racemic methamphetamine, though less potent and neurotoxic. Dextroamphetamine is the dextrorotary or "Right-handed" stereoisomer of the amphetamine molecule. The amphetamine molecule has 2 stereoisomers: levo-amphetamine and dextro-amphetamine. Names for dextroamphetamine include d-amphetamine, dexamphetamine, dexamfetamine, and (S)-(+)-amphetamine, and brand names for dextroamphetamine include Dexedrine and Dextrostat. It is the active metabolite of the 'prodrug' lisdexamfetamine, which is known by its brand name Vyvanse, and makes up approximately 72% of ADHD drug Adderall.N-PSYkelopedia / Dextroamphetamine">N-PSYkelopedia / Dextroamphetamine In addition, dextroamphetamine is an active metabolite of several older N-substituted amphetamine prodrugs used as anorectics, such as clobenzorex (Asenlix), benzphetamine (Didrex), and amphetaminil (Aponeuron).Amazines Dexamphetamine">Amazines Dexamphetamine Read more... or Edit at Wikipedia...
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Names and Synonyms

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

(+)-a-Met​hylphenet​hylamine

(2S)-1-Ph​enylpropa​n-2-amin

(2S)-1-Ph​enylpropa​n-2-amine

(2S)-1-ph​énylpropa​n-2-amine

(aS)-a-Me​thylbenze​neethanam​ine

(S)-(+)-.​beta.-Phe​nylisopro​pylamine

(S)-(+)-b​-Phenylis​opropylam​ine

(S)-1-Phe​nyl-2-pro​panamine

200-112-1 [EINECS/ELINCS]

300-62-9 [RN]

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Database ID(s)

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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 1.81 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -1.28 ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1
#H bond acceptors: 1 #H bond donors: 2
#Freely Rotating Bonds: 3 Polar Surface Area: 3.24 Å2
Index of Refraction: 1.527 Molar Refractivity: 43.92 cm3
Molar Volume: 142.8 cm3 Polarizability: 17.41 10-24cm3
Surface Tension: 36.1 dyne/cm Density: 0.946 g/cm3
Flash Point: 87.4 °C Enthalpy of Vaporization: 43.77 kJ/mol
Boiling Point: 201.5 °C at 760 mmHg Vapour Pressure: 0.307 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.76
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.31  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  203 deg C
    VP  (exp database):  2.40E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.803e+004
       log Kow used: 1.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5492.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (exp database)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.2199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3872
 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):  32 Pa (0.24 mm Hg)
  Log Koa (Koawin est  ): 6.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-008 
       Octanol/air (Koa) model:  3.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-006 
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3528 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1109
      Log Koc:  3.045 

 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 = 0.655 (BCF = 4.521)
       log Kow used: 1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      631.6  hours   (26.31 days)
    Half-Life from Model Lake :       6987  hours   (291.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.598           5.2          1000       
   Water     34.8            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0981          3.24e+003    0          
     Persistence Time: 401 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 5, 1, 0, 6, 0, 0, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Serine ProteasesThrombin1ba80.75
Serine ProteasesTrypsin1bju0.58
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.23
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.02
Other EnzymesNA, neuraminidase1a4g0.02
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.02
Serine ProteasesFXa, factor Xa1f0r0.02
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesInhA, enoyl ACP reductase1p440.01
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.01
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
Other EnzymesALR2, aldose reductase1ah30.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
KinasesTK, thymidine kinase1kim0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesHSP90, human heat shock protein 901uy60.00
KinasesEGFr, epidermal growth factor receptor1m170.00
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