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[ CAS No. 1009-61-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1009-61-6
Chemical Structure| 1009-61-6
Chemical Structure| 1009-61-6
Structure of 1009-61-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1009-61-6 ]

CAS No. :1009-61-6 MDL No. :MFCD00008750
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :CH3C(O)C6H4C(O)CH3 InChI Key :SKBBQSLSGRSQAJ-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :13888
Synonyms :

Calculated chemistry of [ 1009-61-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.83
TPSA : 34.14 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.92 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 3.56 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.142 mg/ml ; 0.000873 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1009-61-6 ]

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

Application In Synthesis of [ 1009-61-6 ]

* 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 [ 1009-61-6 ]
  • Downstream synthetic route of [ 1009-61-6 ]

[ 1009-61-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 105-05-5 ]
  • [ 937-30-4 ]
  • [ 1009-61-6 ]
YieldReaction ConditionsOperation in experiment
77% With Oxone In water; acetonitrile at 20℃; for 12 h; General procedure: Oxone (0.374 g; 0.6 mmol) was added to a mixture of 1-phenylethanol (25 mg, 0.2 mmol), catalyst 5 or 6 (15 mg) in acetonitrile (1 mL) and water (1 mL) in one portion under stirring at room temperature. The reaction was monitored by TLC by the disappearance of 1-phenylethanol. Then ethyl acetate (3 mL) and water (5 mL) were added and the mixture was stirred for 5 min. The catalyst was filtered, washed with water (2x1 mL), ethyl acetate (2 x 1 mL) and collected, thereby directly being used for next run under the same conditions. The organic solution was separated and the aqueous phase was extracted with ethyl acetate (2 x 5 mL). The organic phases were combined, washed with brine (5 mL), and dried over anhydrous Na2SO4. Removal of the solvent under vacuum afforded acetophenone. The oxidation of the other alcohols and hydrocarbons was performed using a similar procedure. In all cases, conversions were measured by GC-MS with a prior column calibration using authentic samples of reactants and products. The reaction products were isolated by removal of the solid resin followed by aqueous work-up of organic solution; products 10 and 14 were identified by comparison of the retention times and MS data with those obtained for authentic samples or by 1H NMR. Representative spectra are provided below. In the oxidation protocol, the bifunctional SiO2-supported iodoarene-RuCl3 catalysts 5 and 6 were easily separated by filtration and directly reused without noticeable loss of their activity.
Reference: [1] Tetrahedron, 2010, vol. 66, # 31, p. 5745 - 5752
[2] Tetrahedron Letters, 2011, vol. 52, # 43, p. 5652 - 5655
[3] Chemical Communications, 2018, vol. 54, # 30, p. 3701 - 3704
[4] Chemistry - A European Journal, 2009, vol. 15, # 42, p. 11091 - 11094
[5] Organic Letters, 2017, vol. 19, # 20, p. 5593 - 5596
  • 2
  • [ 33967-18-9 ]
  • [ 1002104-36-0 ]
  • [ 1002104-39-3 ]
  • [ 937-30-4 ]
  • [ 1009-61-6 ]
Reference: [1] Journal of Catalysis, 2007, vol. 252, # 2, p. 178 - 189
  • 3
  • [ 105-05-5 ]
  • [ 937-30-4 ]
  • [ 1009-61-6 ]
  • [ 33967-18-9 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 6, p. 578 - 583
  • 4
  • [ 105-05-5 ]
  • [ 937-30-4 ]
  • [ 1009-61-6 ]
  • [ 33967-18-9 ]
  • [ 6781-43-7 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 6, p. 578 - 583
[2] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 6, p. 578 - 583
  • 5
  • [ 33967-18-9 ]
  • [ 1002104-39-3 ]
  • [ 937-30-4 ]
  • [ 1009-61-6 ]
Reference: [1] Photochemical and Photobiological Sciences, 2015, vol. 14, # 3, p. 563 - 568
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