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[ CAS No. 101987-86-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 101987-86-4
Chemical Structure| 101987-86-4
Structure of 101987-86-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 101987-86-4 ]

Related Doc. of [ 101987-86-4 ]

Alternatived Products of [ 101987-86-4 ]
Product Citations

Product Details of [ 101987-86-4 ]

CAS No. :101987-86-4 MDL No. :MFCD09037898
Formula : C11H8ClF3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LZMXLCPYJNRWNQ-UHFFFAOYSA-N
M.W : 280.63 Pubchem ID :10934859
Synonyms :

Calculated chemistry of [ 101987-86-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.23
TPSA : 43.37 ?2

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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 4.15
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 4.31
Consensus Log Po/w : 3.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.129 mg/ml ; 0.000461 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0904 mg/ml ; 0.000322 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.68
Solubility : 0.00582 mg/ml ; 0.0000207 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.28

Safety of [ 101987-86-4 ]

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 [ 101987-86-4 ]

* 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.

  • Downstream synthetic route of [ 101987-86-4 ]

[ 101987-86-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 143062-84-4 ]
  • [ 101987-86-4 ]
  • [ 122-51-0 ]
  • (Z)-ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)-3-[{(1R,2S)-2-fluorocyclopropyl}amino]acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (15 g, 56.3 mmol, compound 1) and triethylorthoformate (60 mL), anhydrous acetic anhydride (100 mL), after the mixture was stirred at 110-120 °C for 1.5 h and evaporated to dryness under reduced pressure to give concentrated product, it was dissolved in methylene dichloride (50 mL, A). Trifluoroacetic acid (70 mL) was cooled to 0-5 °C, added (1R, 2S)-(-)-cis-1,2-fluorine cyclopropane amino-p-toluenesulfonic acid salt. The reaction mixture was stirred at room temperature for 20 min and evaporated to concentrated in vacuo and methylene chloride (100 mL) and triethylamine (30 mL) under the ice bath were added, the mixture was stirred 20 min. At this time add the A, this mixture was stirred at room temperature for 1 h. The reacted mixture washed with the amount of water, saturated salt water. The solution was dried over MgSO4, filtration and evaporated to dryness under reduce pressure to give oily matter. The product was recrystallized from isopropyl ether to yield (Z)-ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)-3-[{(1R,2S)-2-fluorocyclopropyl}amino]-acrylate (16.8 g, 82 percent, compound 2).
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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