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[ CAS No. 27452-17-1 ] {[proInfo.proName]}

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Chemical Structure| 27452-17-1
Chemical Structure| 27452-17-1
Structure of 27452-17-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27452-17-1 ]

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Product Details of [ 27452-17-1 ]

CAS No. :27452-17-1 MDL No. :MFCD05664407
Formula : C14H19Br Boiling Point : -
Linear Structure Formula :BrC10H7(CH3)4 InChI Key :NLOOVMVNNNYLFS-UHFFFAOYSA-N
M.W : 267.21 Pubchem ID :226685
Synonyms :

Calculated chemistry of [ 27452-17-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.57
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.28
Log Po/w (XLOGP3) : 5.74
Log Po/w (WLOGP) : 4.8
Log Po/w (MLOGP) : 4.93
Log Po/w (SILICOS-IT) : 5.03
Consensus Log Po/w : 4.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.41
Solubility : 0.00104 mg/ml ; 0.0000039 mol/l
Class : Moderately soluble
Log S (Ali) : -5.51
Solubility : 0.00083 mg/ml ; 0.00000311 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.89
Solubility : 0.000347 mg/ml ; 0.0000013 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 27452-17-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 27452-17-1 ]

* 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 [ 27452-17-1 ]

[ 27452-17-1 ] Synthesis Path-Downstream   1~1

  • 1
  • tetrakistriphenyl phosphinepalladium(0) [ No CAS ]
  • [ 122135-83-5 ]
  • [ 27452-17-1 ]
  • 2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-cyclohexene-1-carboxylic acid, ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tert.-butyl lithium;Zinc chloride; In tetrahydrofuran; diethyl ether; pentane; EXAMPLE 1 Z,E and E,E-3-Methyl-5-[2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-cyclohexen-1-yl]-2,4-pentadienoic Acid Ethyl Ester To a stirred solution of 2.0 g of 2-bromo-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl)naphthalene in 20 ml of anhydrous tetrahydrofuran at -78 C. is added 9 ml of 1.7M tert-butyllithium in pentane, followed by the addition of 15 ml of zinc chloride, 0.5M in tetrahydrofuran. The mixture is allowed to warm to room temperature, 0.39 g of tetrakistriphenyl phosphinepalladium(0) and 1.0 g of ethyl 2-trifluoromethanesulfonyloxycyclohexen-1-ylcarboxylate in 5 ml of tetrahydrofuran is added and the resulting solution is stirred for 2 hours at the reflux temperature of the solvent. The reaction is cooled to room temperature, 50 ml of diethyl ether is added and the layers are separated. The organic layer is washed with water, aqueous sodium bicarbonate, saturated sodium chloride, and dried over sodium sulfate. Evaporation of the solution, followed by chromatography (silica gel: hexane/diethyl ether 4:1) gives 1.5 g of 2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-cyclohexene-1-carboxylic acid, ethyl ester as a colorless solid.
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