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[ CAS No. 16156-59-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16156-59-5
Chemical Structure| 16156-59-5
Structure of 16156-59-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16156-59-5 ]

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Product Details of [ 16156-59-5 ]

CAS No. :16156-59-5 MDL No. :MFCD00095143
Formula : C7H8O3S Boiling Point : -
Linear Structure Formula :- InChI Key :WXVUCMFEGJUVTN-UHFFFAOYSA-N
M.W : 172.20 Pubchem ID :316170
Synonyms :
Chemical Name :Phenyl methanesulfonate

Calculated chemistry of [ 16156-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.9
TPSA : 51.75 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.86 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (Ali) : -1.94
Solubility : 2.0 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.618 mg/ml ; 0.00359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 16156-59-5 ]

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

Application In Synthesis of [ 16156-59-5 ]

* 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 [ 16156-59-5 ]

[ 16156-59-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1006-68-4 ]
  • [ 16156-59-5 ]
  • [ 92-71-7 ]
YieldReaction ConditionsOperation in experiment
58% With bis(1,5-cyclooctadiene)nickel(0); 3,4-thiene-2,3-diylbis(dicyclohexylphosphine); caesium carbonate; In para-xylene; at 140℃; for 22h;Glovebox; Sealed tube; General procedure: Ni(COD)2, ligand (dcype or dcypt), base (Cs2CO3 or K3PO4), aryl electrophile (pivalates, mesylates or carbamates) and azole were weighed into in an oven dried 20 mL scintillation vial in the glove box. Xylene was added, the vial was sealed with a Teflon lined cap, taken out of the glove box and the reaction mixture was allowed to stir at the indicated temperature for the indicated time. The reaction mixture was cooled to room temperature and filtered through a 1.0 inch plug of silica gel, eluting with Et2O (125 mL). The filtrate was concentrated and chromatographed on a silica gel column to afford the product.
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