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[ CAS No. 40187-51-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 40187-51-7
Chemical Structure| 40187-51-7
Chemical Structure| 40187-51-7
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Product Details of [ 40187-51-7 ]

CAS No. :40187-51-7 MDL No. :MFCD00049222
Formula : C9H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LWAQTCWTCCNHJR-UHFFFAOYSA-N
M.W : 179.17 Pubchem ID :198212
Synonyms :

Calculated chemistry of [ 40187-51-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.75
TPSA : 80.39 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 0.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.4 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (Ali) : -2.41
Solubility : 0.694 mg/ml ; 0.00387 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.75
Solubility : 3.21 mg/ml ; 0.0179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 40187-51-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 40187-51-7 ]

* 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 [ 40187-51-7 ]
  • Downstream synthetic route of [ 40187-51-7 ]

[ 40187-51-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 75-36-5 ]
  • [ 65-45-2 ]
  • [ 40187-51-7 ]
YieldReaction ConditionsOperation in experiment
92.2% at 140℃; for 0.666667 h; 1), NaCl-AlCl3 low melting point mixed molten salt system preparation:A 100 ml three-necked flask,Mechanical agitation,Condensate tube (linked to tail gas HCl absorption device),0 ~ 200 thermometer and constant pressure dropping funnel consisting of the device placed in a constant temperature oil bath;Quickly weighed 0.0648 mol (about 8.64 g) of anhydrous aluminum chloride,0.0648 mol (about 3.79 g) of sodium chloride was added to the flask,Open the mechanical stirring, heating to 140 ,The solid is melted and the temperature is stable.Note: After about 25 minutes, anhydrous aluminum chloride, sodium chloride are in a molten state.2), weigh 0.036 mol (about 5.00 g) of salicylamide under stirring to add the flask(Flask temperature 140 )And melted,The temperature inside the flask is stable.3), weighed 0.0432 mol (about 3.39 g) of acetyl chloride,With a constant pressure dropping funnel through the condenser tube into the system,About 10min drops finished.The temperature of the drop was maintained at 140 ° C for 0.5 h,The reaction is complete.which is,The reaction was carried out in a NaCl-AlCl3 low melting point mixed molten salt system as a solvent.4), immediately after the completion of the reaction within the system slowly (that is, even within 5 minutes evenly added)60ml acid (composed of 1ml concentrated hydrochloric acid and 59ml ice water mixture)Producing a pale yellow solid,After the addition of the acid solution, the stirring was continued for 30 min at room temperature.At this point no longer produce light yellow solid;Get the suspension.5), filter the suspension,To give a pale yellow solid,And washed three times with hot water at 80 ° C (5 ml each)Drying (80 ° C, drying for 5 h) yields the crude product.6), and the resulting crude product was added with 20 ml of ethanol,Heated to reflux temperature,The crude product is completely dissolved,After the re-crystallization in the ice bath,Precipitation of the crystal filter drying (80 , drying 5h),To give 5-acetylsalicylamide as a white solid(Purity ≥ 98.1percent), the yield was 92.2percent.
Reference: [1] Heterocyclic Communications, 2013, vol. 19, # 1, p. 23 - 28
[2] Patent: CN104557604, 2017, B, . Location in patent: Paragraph 0039; 0040; 0041; 0042; 0043-0057; 0068-0075
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1952, vol. 234, p. 1058
  • 2
  • [ 5663-71-8 ]
  • [ 40187-51-7 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1952, vol. 234, p. 1058
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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 • Acidity of Phenols • Acyl Group Substitution • 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 • Amide Hydrolysis • Amide Hydrolysis • 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 • An Alkane are Prepared from an Haloalkane • 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 • Complex Metal Hydride Reductions • Conjugate Additions of p-Benzoquinones • 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 • Decomposition of Arenediazonium Salts to Give Phenols • Deoxygenation of the Carbonyl Group • Deprotonation of a Carbonyl Compound at the α -Carbon • Deprotonation of Methylbenzene • Diazo Coupling • 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 • Electrophilic Substitution of the Phenol Aromatic Ring • Enamine Formation • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Enolate Ions Are Protonated to Form ketones • Etherification Reaction of Phenolic Hydroxyl Group • 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 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 • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Halogenation of Phenols • 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 • Kolbe-Schmitt Reaction • 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 • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Phenols • Passerini Reaction • Paternò-Büchi Reaction • Pechmann Coumarin Synthesis • 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 LDA • 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 • 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 • Reimer-Tiemann Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Stobbe Condensation • Strecker Synthesis • Sulfonation of Benzene • Synthesis of 2-Amino Nitriles • Tebbe Olefination • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • 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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