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[ CAS No. 23462-75-1 ] {[proInfo.proName]}

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Chemical Structure| 23462-75-1
Chemical Structure| 23462-75-1
Structure of 23462-75-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23462-75-1 ]

CAS No. :23462-75-1 MDL No. :MFCD00182426
Formula : C5H8O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :URUUZIAJVSGYRC-UHFFFAOYSA-N
M.W : 100.12 Pubchem ID :90109
Synonyms :

Calculated chemistry of [ 23462-75-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.32
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : -0.01
Log Po/w (WLOGP) : 0.37
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 0.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.45
Solubility : 35.2 mg/ml ; 0.351 mol/l
Class : Very soluble
Log S (Ali) : -0.09
Solubility : 80.8 mg/ml ; 0.807 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.82
Solubility : 15.2 mg/ml ; 0.152 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 23462-75-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23462-75-1 ]

* 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 [ 23462-75-1 ]

[ 23462-75-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 23462-75-1 ]
  • ethyl acetate n-hexane [ No CAS ]
  • [ 101166-65-8 ]
  • [ 108-91-8 ]
  • [ 145386-59-0 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; citric acid; In tetrahydrofuran; hexane; benzene; Reference Example 22 In benzene (100 ml) was dissolved tetrahydropyran-3-one (35.1 g) followed by addition of cyclohexylamine (40 ml) with ice-cooling the mixture was-stirred at the same temperature for 30 minutes and, then, refluxed for 1 hour, with the byproduct water being distilled off. After cooling to room temperature, the reaction mixture was added dropwise to 1.6M n-butyllithium in hexane (230 ml) in dry THF (350 ml) with ice-cooling over 30 minutes and the mixture was stirred at the same temperature for 30 minutes. Then, a solution of 2-(tert-butyldimethylsilyloxy)ethyl iodide (75 g) in THF (140 ml) was added with ice-cooling over 20 minutes and the mixture was stirred at the same temperature for 1 hour. Then, 10percent aqueous solution of citric acid (1 l) was added and the mixture was vigorously stirred. This reaction mixture was shaken with hexane (3 l) and the organic layer was separated. The organic layer was washed with water and aqueous sodium chloride solution in that order, and dried over anhydrous magnesium sulfate. The solvent was then distilled off under reduced pressure and the residue was purified by column chromatography (stationary phase: silica gel 1 kg; ethyl acetate-hexane 1:10) to give 42.8 g of 4-[2-(tert-butyldimethylsilyloxy)ethyl]-3-oxotetrahydropyran as light yellow oil. IR (Neat): 2960, 2930, 2850, 1720 cm -1
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