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[ CAS No. 135206-84-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135206-84-7
Chemical Structure| 135206-84-7
Structure of 135206-84-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 135206-84-7 ]

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Product Details of [ 135206-84-7 ]

CAS No. :135206-84-7 MDL No. :MFCD04038284
Formula : C9H10F2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :ZUBSOOAAXYCXMN-UHFFFAOYSA-N
M.W : 236.24 Pubchem ID :2782312
Synonyms :

Calculated chemistry of [ 135206-84-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.5
TPSA : 51.75 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 3.89
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.387 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.223 mg/ml ; 0.000945 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0802 mg/ml ; 0.00034 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 135206-84-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 135206-84-7 ]

* 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 [ 135206-84-7 ]

[ 135206-84-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 13659-23-9 ]
  • [ 135206-84-7 ]
  • 1-bromo-4-chloro-2-(2,2-difluoroethoxy)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
315 mg With potassium carbonate; In N,N-dimethyl-formamide; at 95℃; for 3h; To a DMF solution (5 mL) of <strong>[13659-23-9]2-bromo-5-chlorophenol</strong> (244mg), potassium carbonate (325 mg) and 2,2-difluoroethyl4-methylbenzenesulfonate (320 mg) were added, and the reaction solution was stirred for 3 hours at 95 C. Thereaction solution was added to an aqueous sodium hydroxide solution (1 M, 20 mL) and extracted with toluene / ethylacetate = 1/1 (20 mL). The organic layer was washed with saturated saline (20 mL), dried over anhydrous sodium sulfate,and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane/ ethyl acetate) to obtain 1-bromo-4-chloro-2-(2,2-difluoroethoxy)benzene (315 mg).
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