Home Cart 0 Sign in  
X

[ CAS No. 26944-43-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 26944-43-4
Chemical Structure| 26944-43-4
Chemical Structure| 26944-43-4
Structure of 26944-43-4 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 26944-43-4 ]

Related Doc. of [ 26944-43-4 ]

Alternatived Products of [ 26944-43-4 ]
Product Citations

Product Details of [ 26944-43-4 ]

CAS No. :26944-43-4 MDL No. :MFCD00461894
Formula : C9H7F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SKDHRHGYJIMXRJ-UHFFFAOYSA-N
M.W : 204.15 Pubchem ID :2759733
Synonyms :

Calculated chemistry of [ 26944-43-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.32
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) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 3.7
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.171 mg/ml ; 0.000837 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.143 mg/ml ; 0.000701 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0879 mg/ml ; 0.000431 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 26944-43-4 ]

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 [ 26944-43-4 ]

* 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 [ 26944-43-4 ]

[ 26944-43-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 340-07-8 ]
  • [ 578-57-4 ]
  • [ 26944-43-4 ]
YieldReaction ConditionsOperation in experiment
58% Stage #1: 2-bromoanisole With iodine; magnesium In tetrahydrofuran for 2h; Heating; Stage #2: N-(trifluoroacetyl)piperidine at 0 - 20℃; for 2h;
  • 2
  • [ 340-07-8 ]
  • [ 529-28-2 ]
  • [ 26944-43-4 ]
YieldReaction ConditionsOperation in experiment
72.4% Stage #1: 4-iodoanisol With n-butyllithium In tetrahydrofuran at -78℃; for 9h; Inert atmosphere; Stage #2: N-(trifluoroacetyl)piperidine In tetrahydrofuran at -78℃; for 4h; Inert atmosphere;
72.4% Stage #1: 4-iodoanisol With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 9h; Inert atmosphere; Stage #2: N-(trifluoroacetyl)piperidine In tetrahydrofuran; hexane at -78℃; for 4h; Inert atmosphere;
  • 3
  • [ 26944-43-4 ]
  • [ 1235-21-8 ]
  • (E)-5,5,5-trifluoro-4-(2-methoxyphenyl)-3-penten-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With triethylamine In N,N-dimethyl-formamide at 0 - 80℃; for 3.25h; stereoselective reaction; General procedure for the synthesis of β-CF3 enones (4a-l) General procedure: To a THF (20 mL) solution of (benzoylmethyl)triphenylphosphonium bromide (7.5 mmol) and triethylamine (7.5 mmol) was added a solution of a trifluoromethyl ketone (5 mmol) in DMF (1.6 mL) at 0 °C. The mixture was stirred for 15 min at this temperature. After warming to room temperature,the reaction mixture was heated at 80 °C for 3 h. The solution was quenched with NH4Cl saturatedaqueous solution, extracted with ethyl acetate, dried over MgSO4, and concentrated under reducedpressure. The mixture was purified by column chromatography on silica gel (petroleum ether / ethylacetate : 30/1) to give in majority the E β-CF3-enones and trace amount of the Z isomer.
  • 4
  • [ 1123-49-5 ]
  • [ 26944-43-4 ]
  • 1,1,1-trifluoro-2-(2-methoxyphenyl)-3-(3-methyl-4-nitro-isoxazol-5-yl)propan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2'-methoxy-2,2,2-trifluoroacetophenone With triethylamine In dichloromethane at 20℃; for 1h; Stage #2: 3,5-dimethyl-4-nitroisoxazole In dichloromethane at 20℃; for 72h; 2-Substituted (R)-1,1,1-Trifluoro-3-(3-methyl-4-nitroisoxazol-5-yl)propan-2-ols 3a-o; General Procedure General procedure: A 10-mL glass tube equipped with a stirring bar was charged with trifluoromethyl ketone 2 (0.6 mmol, 1.5 equiv), catalyst 4k (0.02 mmol,5 mol%), and CH2Cl2 (0.15 mL, 4.0 M). The resulting solution was stirred at r.t. for 1 h, then 3,5-dimethyl-4-nitroisoxazole 1 (0.4 mmol,1.0 equiv) was added and the mixture was stirred for 72 h. The crude was purified by flash chromatography (n-pentane/EtOAc 9:1) to provide the desired products 3 as colorless solids or viscous oils.
Recommend Products
Same Skeleton Products

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acetal Formation • Acid-Catalyzed α -Halogenation of Ketones • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldehydes May Made by Terminal Alkynes Though Hydroboration-oxidation • Aldol Addition • Aldol Condensation • Alkenes React with Ozone to Produce Carbonyl Compounds • Alkyl Halide Occurrence • Alkylation of Aldehydes or Ketones • Alkylation of Enolate Ions • An Alkane are Prepared from an Haloalkane • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Bucherer-Bergs Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Clemmensen Reduction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugated Enone Takes Part in 1,4-Additions • Conversion of Amino with Nitro • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Decarboxylation of 3-Ketoacids Yields Ketones • Decarboxylation of Substituted Propanedioic • Deoxygenation of the Carbonyl Group • Deprotonation of a Carbonyl Compound at the α -Carbon • Deprotonation of Methylbenzene • Diorganocuprates Convert Acyl Chlorides into Ketones • Directing Electron-Donating Effects of Alkyl • Dithioacetal Formation • Electrophilic Chloromethylation of Polystyrene • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Enolate Ions Are Protonated to Form ketones • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Exclusive 1,4-Addition of a Lithium Organocuprate • Fischer Indole Synthesis • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Furan Hydrolyzes to Dicarbonyl Compounds • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hantzsch Pyridine Synthesis • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Henry Nitroaldol Reaction • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Horner-Wadsworth-Emmons Reaction • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydrogenation by Palladium on Carbon Gives the Saturated Carbonyl Compound • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Isomerization of β, γ -Unsaturated Carbonyl Compounds • Ketone Synthesis from Nitriles • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Lawesson's Reagent • Leuckart-Wallach Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • Mannich Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mercury Ions Catalyze Alkynes to Ketones • Michael Addition • Nitration of Benzene • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Phenylhydrazone and Phenylosazone Formation • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • Primary Ether Cleavage with Strong Nucleophilic Acids • Prins Reaction • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reformatsky Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Oxacyclopropane • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Strecker Synthesis • Sulfonation of Benzene • Synthesis of Alcohols from Tertiary Ethers • Tebbe Olefination • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • The Reaction of Alkynyl Anions with Carbonyl Derivatives • The Wittig Reaction • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Ugi Reaction • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records
; ;