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[ CAS No. 1150164-80-9 ] {[proInfo.proName]}

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Chemical Structure| 1150164-80-9
Chemical Structure| 1150164-80-9
Structure of 1150164-80-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1150164-80-9 ]

CAS No. :1150164-80-9 MDL No. :MFCD12026027
Formula : C11H12F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYZZZXOHDXPMGK-UHFFFAOYSA-N
M.W : 230.21 Pubchem ID :46739353
Synonyms :

Calculated chemistry of [ 1150164-80-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.59
TPSA : 35.53 Ų

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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.245 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.148 mg/ml ; 0.000642 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0551 mg/ml ; 0.000239 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 1150164-80-9 ]

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 [ 1150164-80-9 ]

* 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 [ 1150164-80-9 ]
  • Downstream synthetic route of [ 1150164-80-9 ]

[ 1150164-80-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 529-28-2 ]
  • [ 667-27-6 ]
  • [ 1150164-80-9 ]
YieldReaction ConditionsOperation in experiment
96% With copper In dimethyl sulfoxide at 60℃; for 12 h; Inert atmosphere General procedure: To a suspension of activated Cu powder (2.6 eq.) in DMSO (0.38 M) was added the appropriate aryl iodide (1.0 eq.) and ethyl bromodifluoroacetate (1.0 eq.) or ethyl bromofluoroacetate (1.0 eq.) under nitrogen atmosphere. The reaction mixture was stirred at 60°C for 12 h. The reaction mixture was filtered through a pad of Celite® and washed with Et2O. The mixture was washed with aq. NH4Cl (sat., 2x) and brine (2x), then dried over MgSO4, filtered and concentrated in vacuo. The crude product was purified by silica gel column chromatography.
Reference: [1] Synlett, 2016, vol. 27, # 1, p. 25 - 28
[2] Organic Letters, 2013, vol. 15, # 11, p. 2648 - 2651
[3] European Journal of Organic Chemistry, 2016, vol. 2016, # 33, p. 5529 - 5538
[4] European Journal of Organic Chemistry, 2017, vol. 2017, # 40, p. 6052 - 6059
  • 2
  • [ 667-27-6 ]
  • [ 100-66-3 ]
  • [ 915133-57-2 ]
  • [ 1150164-80-9 ]
  • [ 112545-98-9 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 8, p. 1719 - 1726
[2] Advanced Synthesis and Catalysis, 2014, vol. 356, # 13, p. 2741 - 2748
  • 3
  • [ 100-66-3 ]
  • [ 205865-67-4 ]
  • [ 915133-57-2 ]
  • [ 1150164-80-9 ]
  • [ 112545-98-9 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 28, p. 4916 - 4921
  • 4
  • [ 90-04-0 ]
  • [ 1150164-80-9 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 33, p. 5529 - 5538
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