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[ CAS No. 33494-80-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33494-80-3
Chemical Structure| 33494-80-3
Structure of 33494-80-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 33494-80-3 ]

Related Doc. of [ 33494-80-3 ]

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Product Citations

Product Details of [ 33494-80-3 ]

CAS No. :33494-80-3 MDL No. :MFCD03840344
Formula : C8H18KO4P Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZSWXMOQFFWMZQH-UHFFFAOYSA-M
M.W : 248.30 Pubchem ID :23674467
Synonyms :

Calculated chemistry of [ 33494-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.11
TPSA : 68.4 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.64
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.71
Solubility : 4.8 mg/ml ; 0.0193 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 2.64 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.23
Solubility : 14.6 mg/ml ; 0.0587 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.99

Safety of [ 33494-80-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 33494-80-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 33494-80-3 ]

[ 33494-80-3 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 2472-88-0 ]
  • [ 33494-80-3 ]
  • [ 68695-48-7 ]
  • 2
  • [ 13086-84-5 ]
  • [ 33494-80-3 ]
YieldReaction ConditionsOperation in experiment
With potassium permanganate; potassium hydrogencarbonate; In water; at 5 - 20℃; for 19h; Intermediate 59: Bis(1,1 -dimethylethyl) hydrogen phosphate potassium salt; A solution of bis(1 ,1-dimethylethyl) hydrogen phosphite (100 g, 515 mmol, Alfa Aesar) and potassium bicarbonate (30.9 g, 309 mmol) in water (800 ml) was cooled to 5 0C in an ice bath. To this mixture, potassium permanganate (57.0 g, 360 mmol) was added portionwise over 1 h maintaining the temperature below 20 0C. The reaction mixture was stirred at ambient temperature for 18 h. The reaction was heated to 60 0C and then filtered slowly through a pad of celite. The filtrate was evaporated in vacuo to give the title compound as a white solid (109.7 g); 1H NMR (d6-DMSO) delta 1.26 (18 H, s).
  • 3
  • diphenylethylsulphonium tetrafluoroborate [ No CAS ]
  • [ 33494-80-3 ]
  • [ 14540-31-9 ]
  • [ 139-66-2 ]
  • 4
  • diphenylisopropylsulfonium tetrafluoroborate [ No CAS ]
  • [ 33494-80-3 ]
  • [ 139-66-2 ]
  • [ 68695-42-1 ]
  • 5
  • [ 33494-80-3 ]
  • Dimethyl-(3-methyl-2-butenyl)-sulfonium tetrafluoroborate [ No CAS ]
  • [ 75-18-3 ]
  • [ 82753-91-1 ]
  • 6
  • [ 33494-80-3 ]
  • tetrafluoroborate de dimethylgeranylsulfonium [ No CAS ]
  • [ 75-18-3 ]
  • [ 82771-12-8 ]
  • 7
  • [ 33494-80-3 ]
  • n-Butyldiphenylsulfoniumtetrafluoroborat [ No CAS ]
  • [ 139-66-2 ]
  • [ 58389-60-9 ]
  • 9
  • [ 33494-80-3 ]
  • [ 68695-42-1 ]
  • 10
  • [ 33494-80-3 ]
  • [ 68695-44-3 ]
  • 11
  • [ 33494-80-3 ]
  • [ 58389-60-9 ]
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