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[ CAS No. 1427082-14-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1427082-14-1
Chemical Structure| 1427082-14-1
Chemical Structure| 1427082-14-1
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Quality Control of [ 1427082-14-1 ]

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Product Details of [ 1427082-14-1 ]

CAS No. :1427082-14-1 MDL No. :MFCD23712109
Formula : C9H9FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YQUAYBHLIPCMOM-UHFFFAOYSA-N
M.W : 168.17 Pubchem ID :59784043
Synonyms :

Calculated chemistry of [ 1427082-14-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.29
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.401 mg/ml ; 0.00238 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.335 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.256 mg/ml ; 0.00152 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1427082-14-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1427082-14-1 ]

* 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 [ 1427082-14-1 ]

[ 1427082-14-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 110-05-4 ]
  • [ 403-15-6 ]
  • 4-Fluoro-2,5-dimethylbenzoic Acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% With potassium acetate; palladium diacetate; at 80℃; under 760.051 Torr; for 24h; 0.6 mmol of potassium acetate, 0.3 mmol of <strong>[403-15-6]4-fluoro-3-methylbenzoic acid</strong>,Palladium acetate 0.03 mmol, peroxydi-tert-butyl ether 0.6 mmol,0.8 mL of hexafluoroisopropanol was added to a 15 mL reaction tube.The mixture was placed in an oil bath at 80 C, and reacted in an air atmosphere at a pressure of 1 atm for 24 hours;After cooling to room temperature, the reaction solution was diluted with ethyl acetate and washed with water.The organic phase is dried over anhydrous Na2SO4.Filtration, concentration and purification by thin layer chromatography gave 16.6 mg of the desired product.White solid with a yield of 33%.
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