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[ CAS No. 101975-20-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 101975-20-6
Chemical Structure| 101975-20-6
Chemical Structure| 101975-20-6
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Quality Control of [ 101975-20-6 ]

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Product Citations

Product Details of [ 101975-20-6 ]

CAS No. :101975-20-6 MDL No. :MFCD04621491
Formula : C10H10F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FWNOLCFYMAUUON-UHFFFAOYSA-N
M.W : 216.18 Pubchem ID :2060836
Synonyms :

Calculated chemistry of [ 101975-20-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.72
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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.414 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.361 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.131 mg/ml ; 0.000608 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 101975-20-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 101975-20-6 ]

* 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 [ 101975-20-6 ]

[ 101975-20-6 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 75-45-6 ]
  • [ 498-02-2 ]
  • [ 101975-20-6 ]
  • 3
  • [ 101975-20-6 ]
  • [ 1050886-21-9 ]
  • 4
  • [ 101975-20-6 ]
  • (5-chloro-6-methyl-pyrimidin-4-yl)-[1-(4-difluoromethoxy-3-methoxy-phenyl)-ethyl]-amine [ No CAS ]
  • 5
  • [ 101975-20-6 ]
  • (5-chloro-6-ethyl-pyrimidin-4-yl)-[1-(4-difluoromethoxy-3-methoxy-phenyl)-ethyl]-amine [ No CAS ]
  • 6
  • [ 498-02-2 ]
  • [ 101975-20-6 ]
  • [ 101975-10-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In 1,4-dioxane; water; (b) 4-difluoromethoxy-3-methoxyacetophenone 20.8 g of 4-hydroxy-3-methoxyacetophenone are dissolved in 350 ml of dioxane and 350 ml of water by the addition of 30 g of sodium hydroxide, and the resulting solution is heated to 60. While stirring continuously, chlorodifluoromethane is passed into the solution until uptake of the gas stops (about 4 hours). The solution is cooled, and the resulting precipitate is filtered off with suction and washed three times with 40 ml of diethyl ether each time. The solution is diluted with water to twice its volume and likewise extracted three times with 100 ml of diethyl ether each time. The combined ether extracts are dried over magnesium sulfate and evaporated in vacuo; the residue is crystallized from petroleum ether (boiling point 50 to 70). 19 g (70.4% of theory) of 4-difluoromethoxy-3-methoxyacetophenone (M.P. 68) are obtained.
  • 7
  • [ 145327-75-9 ]
  • [ 101975-20-6 ]
  • 1,1-bis(ethylsulfanyl)-4-(4'-(difluoromethoxy)-3'-methoxyphenyl)-2-trifluoromethylbut-1-ene-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
In this example, reference is made to the compound, having relatively to the structure of the general compound (I), R1=H, RF=CF3, R2=H, R3=4-(difluoromethoxy)-3-methoxy-phenyl. A solution of potassium hydride and a solution of 4-(difluoromethoxy)-3-methoxy-acetophenone is mixed preferably under an argon atmosphere at 0 C., in the presence of a solvent, preferably tetrahydrofurane (THF), this forms the mixture 1. To said mixture 1, after 10 to 20 mins of stirring, preferably 15 mins, is added a solution of perfluoroketene dithioacetal of formula (III′), this forms the mixture 2. Said mixture 2 is stirred at room temperature for 2 h 45 to 3 h 30, preferably 3 h. The current reaction occurring within the mixture 2 is hydrolyzed with water. The aqueous phase of the mixture 2, is notably extracted with ether. The organic phase of the mixture 2 is preferably dried on magnesium sulphate. The organic phase of the mixture 2 is filtered and evaporated preferably under reduced pressure. A chromatography on a column is carried out in order to obtain, advantageously as an oil, the compound (V″″′) of formula C17H19F5O3S2 called 1,1-Bis(ethylsulfanyl)-4-(4′-(difluoromethoxy)-3′-m ethoxy-phenyl)-2-trifluoromethyl-but-1-ene-4-one and preferably a silica column is used.
  • 8
  • [ 101975-20-6 ]
  • S-ethyl 4-(4'-(difluoromethoxy)-3'-methoxyphenyl)-2-trifluoromethyl-4-oxobutanethioate [ No CAS ]
  • 9
  • [ 101975-20-6 ]
  • 6-(4'-(difluoromethoxy)-3'-methoxyphenyl)-4-(trifluoromethyl)-4,5-dihydropyridazin-3(2H)-one [ No CAS ]
  • 10
  • [ 101975-20-6 ]
  • 6-(4'-(difluoromethoxy)-3'-methoxyphenyl)-4-(trifluoromethyl)pyridazin-3(2H)-one [ No CAS ]
  • 11
  • potassium cyanide [ No CAS ]
  • [ 506-87-6 ]
  • [ 101975-20-6 ]
  • 5-(4-(difluoromethoxy)-3-methoxyphenyl)-5-methylimidazolidine-2,4-dione [ No CAS ]
  • 12
  • [ 101975-20-6 ]
  • 5-(4-(difluoromethoxy)-3-methoxyphenyl)-3-(2-(2,4-difluorophenyl)-2-oxoethyl)-5-methylimidazolidine-2,4-dione [ No CAS ]
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Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 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 • Alkylation of Aldehydes or Ketones • Alkylation of Enolate Ions • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Basicity of Amines • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Bucherer-Bergs Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chichibabin 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 • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Diorganocuprates Convert Acyl Chlorides into Ketones • Directing Electron-Donating Effects of Alkyl • Dithioacetal Formation • Electrophilic Chloromethylation of Polystyrene • Enamine Formation • 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 • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • 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 • Hofmann Elimination • Hofmann Rearrangement • 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 • Mannich Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mercury Ions Catalyze Alkynes to Ketones • Methylation of Ammonia • Methylation of Ammonia • Michael Addition • Nitration of Benzene • Nitrosation of Amines • 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 • Peptide Bond Formation with DCC • 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 • Preparation of LDA • 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 • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reformatsky Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Ring Opening of Oxacyclopropane • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Stobbe Condensation • Strecker Synthesis • Sulfonation of Benzene • Synthesis of 2-Amino Nitriles • 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
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