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[ CAS No. 5162-03-8 ] {[proInfo.proName]}

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Chemical Structure| 5162-03-8
Chemical Structure| 5162-03-8
Structure of 5162-03-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5162-03-8 ]

CAS No. :5162-03-8 MDL No. :MFCD00000558
Formula : C13H9ClO Boiling Point : -
Linear Structure Formula :- InChI Key :VMHYWKBKHMYRNF-UHFFFAOYSA-N
M.W : 216.66 Pubchem ID :78838
Synonyms :

Calculated chemistry of [ 5162-03-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.33
TPSA : 17.07 ?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) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 4.04
Consensus Log Po/w : 3.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.016 mg/ml ; 0.0000738 mol/l
Class : Moderately soluble
Log S (Ali) : -4.01
Solubility : 0.0212 mg/ml ; 0.000098 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.49
Solubility : 0.000708 mg/ml ; 0.00000327 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.54

Safety of [ 5162-03-8 ]

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 [ 5162-03-8 ]

* 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 [ 5162-03-8 ]

[ 5162-03-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 917-64-6 ]
  • [ 5162-03-8 ]
  • [ 24892-81-7 ]
  • 2
  • [ 288-16-4 ]
  • [ 5162-03-8 ]
  • [ 118173-48-1 ]
  • 3
  • [ 5162-03-8 ]
  • [ 1357011-76-7 ]
  • [ 530-48-3 ]
  • [ 24892-81-7 ]
  • 4
  • [ 5162-03-8 ]
  • [ 1427190-91-7 ]
  • [ 1427174-98-8 ]
  • 5
  • [ 5906-98-9 ]
  • [ 100-47-0 ]
  • [ 5162-03-8 ]
  • 6
  • [ 5162-03-8 ]
  • [ 1779-49-3 ]
  • [ 24892-81-7 ]
YieldReaction ConditionsOperation in experiment
General procedure: To a 100 mL round bottom flask equipped with a Teflon coated stir bar was added methyltriphenylphosphonium bromide (15 mmol, 1.5 equiv) and THF (40 mL). The reaction mixture was cooled to 0 C and stirred. Once cooled, KOtBu (15 mmol, 1.5 equiv) was added and the system was removed from the ice bath and let stir at room temperature for 0.5 h. Next, ketone (10 mmol, 1 equiv) was added to the system which was then purged with N2 and heated to 50 C for 3 h. Upon completion, the reaction was quenched with water (20 mL), extracted with ether (250 mL), and dried with sufficient MgSO4. The resulting extracts were concentrated in vacuo and purified via flash column chromatography.
  • 7
  • [ 24892-81-7 ]
  • [ 5162-03-8 ]
YieldReaction ConditionsOperation in experiment
90.9% With oxygen; at 110℃; for 8h;Sealed tube; Add 0.5mmol of <strong>[24892-81-7]1-chloro-2-(1-phenylvinyl)benzene</strong> and 1mL polyethylene glycol dimethyl ether (MW=250) into a test tube as a solvent, seal the test tube, perform oxygen replacement, and insert the refill The balloon with pure oxygen was placed at 110C for 8 hours and the yield was 90.9%.
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