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[ CAS No. 14568-68-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14568-68-4
Chemical Structure| 14568-68-4
Chemical Structure| 14568-68-4
Structure of 14568-68-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14568-68-4 ]

CAS No. :14568-68-4 MDL No. :MFCD16883101
Formula : C10H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HBZNAZRMQALFLI-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :11629652
Synonyms :

Calculated chemistry of [ 14568-68-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.52
TPSA : 18.46 Ų

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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.333 mg/ml ; 0.00203 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.344 mg/ml ; 0.0021 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.134 mg/ml ; 0.000815 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 14568-68-4 ]

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

Application In Synthesis of [ 14568-68-4 ]

* 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.

  • Upstream synthesis route of [ 14568-68-4 ]
  • Downstream synthetic route of [ 14568-68-4 ]

[ 14568-68-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 14568-68-4 ]
  • [ 1201-38-3 ]
YieldReaction ConditionsOperation in experiment
83% With chromium(VI) oxide; palladium dichloride In water; acetonitrile at 20 - 60℃; for 24 h; General procedure: To a stirred solution of olefin (0.4mmol) in CH3CN (3.5mL) and H2O (0.5mL) were added PdCl2 (3.6mg, 0.02mmol, 5molpercent) and CrO3 (20mg, 0.6mmol, 0.5equiv) at room temperature. The reaction mixture was warmed to 60°C and stirred for specified time (see Tables 5–7) in a closed flask. The reaction mixture was then filtered through a small pad of silica gel and washed with EtOAc and the filtrate concentrated. The residue in some cases contained virtually pure compound and no further purification was necessary. In other cases the residue was purified by silica gel column chromatography using petroleum ether/EtOAc as an eluent to afford the methyl ketones.
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 5, p. 2113 - 2121
[2] Tetrahedron, 2014, vol. 70, # 32, p. 4760 - 4767
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