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[ CAS No. 159-66-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 159-66-0
Chemical Structure| 159-66-0
Structure of 159-66-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 159-66-0 ]

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Product Details of [ 159-66-0 ]

CAS No. :159-66-0 MDL No. :MFCD08704216
Formula : C25H16 Boiling Point : -
Linear Structure Formula :- InChI Key :SNFCXVRWFNAHQX-UHFFFAOYSA-N
M.W : 316.40 Pubchem ID :135975
Synonyms :

Calculated chemistry of [ 159-66-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.04
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 102.74
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.49
Log Po/w (XLOGP3) : 6.37
Log Po/w (WLOGP) : 6.03
Log Po/w (MLOGP) : 7.0
Log Po/w (SILICOS-IT) : 6.58
Consensus Log Po/w : 5.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.53
Solubility : 0.0000944 mg/ml ; 0.000000298 mol/l
Class : Poorly soluble
Log S (Ali) : -6.16
Solubility : 0.000218 mg/ml ; 0.00000069 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.18
Solubility : 0.0000000208 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.52

Safety of [ 159-66-0 ]

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 [ 159-66-0 ]

* 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 [ 159-66-0 ]

[ 159-66-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 159-66-0 ]
  • [ 67665-47-8 ]
  • 2
  • [ 159-66-0 ]
  • [ 171408-84-7 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; In tetrahydrofuran; at 40℃; for 1h;Inert atmosphere; A mixed solution of NBS (N-bromosuccinimide) / THF was added dropwise to a reaction flask equipped with 1 mol of A,In the nitrogen protection conditions heated to 40C for 1 hour, the bromination reaction to be B.then,JoinDibenzo-substituted disulfideDiphenyl disulfide compound Ph-S-S-Ph,The compound C was obtained by sufficiently stirring for half an hour with n-BuLi / THF as a catalyst in a low-temperature dry ice bath.Finally, a mixed solution of meta-chlorobenzoic acid mCPBA / CH2Cl2 was introduced, and the mixture was stirred for 1 hour,Add water, precipitate solid,Followed by recrystallization using n-hexane and ethanol to obtain SDF-DPSO2 in a yield of 38percent.
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