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[ CAS No. 1779-51-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1779-51-7
Chemical Structure| 1779-51-7
Structure of 1779-51-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1779-51-7 ]

CAS No. :1779-51-7 MDL No. :MFCD00011855
Formula : C22H24BrP Boiling Point : -
Linear Structure Formula :- InChI Key :IKWKJIWDLVYZIY-UHFFFAOYSA-M
M.W : 399.30 Pubchem ID :159628
Synonyms :

Calculated chemistry of [ 1779-51-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.18
Num. rotatable bonds : 6
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 114.36
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.79
Log Po/w (XLOGP3) : 6.85
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 6.39
Log Po/w (SILICOS-IT) : 5.86
Consensus Log Po/w : 4.02

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.79
Solubility : 0.0000647 mg/ml ; 0.000000162 mol/l
Class : Poorly soluble
Log S (Ali) : -6.94
Solubility : 0.0000453 mg/ml ; 0.000000114 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.12
Solubility : 0.000000299 mg/ml ; 0.0000000008 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.89

Safety of [ 1779-51-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1779-51-7 ]

* 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 [ 1779-51-7 ]

[ 1779-51-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1779-51-7 ]
  • [ 116332-54-8 ]
  • [ 709-24-0 ]
  • 2
  • [ 37905-02-5 ]
  • [ 1779-51-7 ]
  • [ 406486-12-2 ]
  • 3
  • [ 1779-51-7 ]
  • [ 134221-52-6 ]
  • 4-chloro-2,6-dimethoxy-5-[(1Z)-pent-1-en-1-yl]pyrimidine [ No CAS ]
  • [ 1000680-91-0 ]
  • 4
  • [ 14615-72-6 ]
  • [ 1779-51-7 ]
  • 1,3-Bis-benzyloxy-5-((Z)-pent-1-enyl)-benzene [ No CAS ]
  • 5
  • [ 121584-52-9 ]
  • [ 1779-51-7 ]
  • C66H117N11O13 [ No CAS ]
YieldReaction ConditionsOperation in experiment
As an illustrative example, an oven dried 250 mE flask ischarged under argon atmosphere with triphenylbutylphosphonium bromide (6.0 mmol) and 40 mE anhydrous tetrahydroffiran (THF). The suspension is cooled to 00 C. and potassium tert-butoxide (6.0 mmol) is added to obtain an orangecolor. The reaction is stirred at ambient temperature for 1-2hours, followed by addition of CsA-aldehyde (2.0 mmol,dissolved in 20 mE anhydrous THF). Stirring is continued forhours at room temperature. The reaction is quenched with10 mE sat. NH4C1 and 20 mE ice-water. The layers are sepa‘ rated and the aqueous phase is extracted with EtOAc. Theorganic layers are combined, washed with brine and driedoverNa2SO4. The solvent is removed and the crude product ispurified over silica gel (hexane/acetone 3:1).
  • 6
  • [ 30913-86-1 ]
  • [ 1779-51-7 ]
  • C15H19BrO2 [ No CAS ]
  • C15H19BrO2 [ No CAS ]
  • 7
  • [ 56724-09-5 ]
  • [ 1779-51-7 ]
  • C13H18O [ No CAS ]
  • C13H18O [ No CAS ]
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