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[ CAS No. 101975-23-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 101975-23-9
Chemical Structure| 101975-23-9
Chemical Structure| 101975-23-9
Structure of 101975-23-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101975-23-9 ]

CAS No. :101975-23-9 MDL No. :MFCD00236220
Formula : C9H8F2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RLBDNZCDRGGGEE-UHFFFAOYSA-N
M.W : 186.16 Pubchem ID :2774107
Synonyms :

Calculated chemistry of [ 101975-23-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.23
TPSA : 26.3 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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.33
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.237 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.187 mg/ml ; 0.001 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.154 mg/ml ; 0.000828 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 101975-23-9 ]

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 [ 101975-23-9 ]

* 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 [ 101975-23-9 ]
  • Downstream synthetic route of [ 101975-23-9 ]

[ 101975-23-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1885-46-7 ]
  • [ 2142-63-4 ]
  • [ 101975-23-9 ]
YieldReaction ConditionsOperation in experiment
71%
Stage #1: With tris-(dibenzylideneacetone)dipalladium(0); potassium hydroxide; tert-butyl XPhos In 1,4-dioxane; water at 100℃; Inert atmosphere
Stage #2: With potassium hydroxide In 1,4-dioxane; water; acetonitrile at 20℃; for 0.0333333 h;
General procedure: [a] Reactions were performed on a 0.5 mmol scale to determine yields by 19F NMR spectroscopy with PI1CF3 as an internal standard added after the reaction.; Note: The hydroxylation reaction was set-up under an inert atmosphere according to the literature procedure. [Anderson, K. W.; Ikawa, T.; Tundel, R. E.; Buchwald, S. L. J. Am. Chem. Soc. 2006, 128, 10694.] To an oven-dried 4 mL vial was added Pd2(dba)3 (9.2 mg, .010 mmol, 4.0 mol percent Pd), 2-Di-tert-butylphosphino-2',4',6'-triisopropylbiphenyl (lBu- XPhos, 17.0 mg, .040 mmol, 8.0 mol percent), KOH (1.0-3.0 equiv), degassed H20 (150-300 μ) and dioxane (250-500 μΚ). The aryl halide (0.5 mmol, 1.0 equiv) was added (solid aryl halides were weighed into the vial prior to adding solvent, and liquid aryl bromides were added neat by syringe after the addition of solvent). The vial was sealed with a Teflon-lined cap and heated at 100 °C for 1-18 h. The solution was allowed to cool, and the reaction was diluted with acetonitrile (500-750 μ, such that the total volume of dioxane and acetonitrile is 1.0 mL) and 6M KOH (700-850 μ, such that the final aqueous solvent volume is 1.0 mL). The resulting mixture was stirred rapidly at room temperature, and HCF20Tf (210 μ, 1.5 mmol, 3.0 equiv) was added at once. Note: the reactions are exothermic. The mixture was stirred vigorously for 2 minutes. The reaction was diluted with ]0 (8 mL) and extracted with ether (2 x 8 mL). The combined organic layers were dried over MgS04, concentrated, and purified by silica gel chromatography.
Reference: [1] Patent: WO2014/107380, 2014, A1, . Location in patent: Paragraph 00166-00167
  • 2
  • [ 1885-46-7 ]
  • [ 101975-23-9 ]
YieldReaction ConditionsOperation in experiment
46%
Stage #1: With dihydrogen peroxide In water; acetonitrile at 20℃; for 0.25 h;
Stage #2: With potassium hydroxide In water; acetonitrile at 20℃; for 0.0333333 h;
General procedure: [a] Reactions were performed on a 0.1 mmol scale to determine yields by F NMR spectroscopy with PhCF3 as an internal standard added after the reaction. Isolated yields are shown in parenthesis for reactions performed on a 0.5 mmol scale.; To a 20 mL vial was added the aryl boronic acid (0.5 mmol, 1.0 equiv), acetonitrile (1.0 mL) and 30percent aqueous hydrogen peroxide (500 μ). The reaction was stirred at room temperature for 15 minutes. After this time, 12M KOH (500 μΚ) was added carefully. Note: the addition of KOH causes rapid decomposition of the unreacted hydrogen peroxide. This reaction is exothermic, and gas is evolved. The resulting mixture was stirred rapidly at room temperature, and HCF2OTf (210 μ^, 1.5 mmol, 3.0 equiv) was added at once. Note: the reactions are exothermic. The mixture was stirred vigorously for 2 minutes. The reaction was diluted with 0 (8 mL) and extracted with ether (2 x 8 mL). The combined organic layers were dried over MgSC , concentrated, and purified by silica gel chromatography.
Reference: [1] Patent: WO2014/107380, 2014, A1, . Location in patent: Paragraph 00157-00162
  • 3
  • [ 65094-22-6 ]
  • [ 121-71-1 ]
  • [ 101975-23-9 ]
Reference: [1] Patent: EP2927218, 2015, A1, . Location in patent: Paragraph 0849
  • 4
  • [ 75-45-6 ]
  • [ 121-71-1 ]
  • [ 101975-23-9 ]
Reference: [1] Pesticide Science, 1998, vol. 54, # 3, p. 223 - 229
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