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[ CAS No. 22884-29-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22884-29-3
Chemical Structure| 22884-29-3
Structure of 22884-29-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22884-29-3 ]

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Product Details of [ 22884-29-3 ]

CAS No. :22884-29-3 MDL No. :MFCD00031593
Formula : C22H24BrP Boiling Point : No data available
Linear Structure Formula :- InChI Key :VIKPDPHNYHUZQW-UHFFFAOYSA-M
M.W : 399.30 Pubchem ID :2724571
Synonyms :

Calculated chemistry of [ 22884-29-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.18
Num. rotatable bonds : 5
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) : -4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.21
Log Po/w (XLOGP3) : 5.7
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 6.39
Log Po/w (SILICOS-IT) : 5.69
Consensus Log Po/w : 3.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.13
Solubility : 0.000295 mg/ml ; 0.000000738 mol/l
Class : Poorly soluble
Log S (Ali) : -5.75
Solubility : 0.000708 mg/ml ; 0.00000177 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.75
Solubility : 0.000000707 mg/ml ; 0.0000000018 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.88

Safety of [ 22884-29-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22884-29-3 ]

* 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 [ 22884-29-3 ]

[ 22884-29-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 56309-94-5 ]
  • [ 22884-29-3 ]
  • 8-(4-(2-methylpropylidene)cyclohexyl)-1,4-dioxaspiro[4.5]decane [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% To a stirring solution of isobutyltriphenylphosphonium bromide (5.66 g, 14.18 mmol) in THF (45 mL) was added potassium tert-butoxide (1.591 g, 14.18 mmol) portionwise. The resulting reaction mixture was stirred at room temperature for 1 h then <strong>[56309-94-5]4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexanone</strong> (2.6 g, 10.91 mmol) was added portionwise. The reaction mixture was stirred at rt for 72 h. The solvents were evaporated. The residue was treated with Et2O (60 mL) and stirred for 1 h. The mixture was filtered, washed with further Et2O and the filtrate was evaporated. The residue was purified by column chromatography (EA/Iso-hexane) to afford 1.63 g (51percent) of 8-(4-(2- methylpropylidene)cyclohexyl)-l,4-dioxaspiro[4.5]decane as a colourless oil.
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