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[ CAS No. 115913-30-9 ] {[proInfo.proName]}

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Chemical Structure| 115913-30-9
Chemical Structure| 115913-30-9
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Product Details of [ 115913-30-9 ]

CAS No. :115913-30-9 MDL No. :MFCD23164149
Formula : C9H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VBZKYGFCGJCPCT-UHFFFAOYSA-N
M.W : 152.19 Pubchem ID :11159413
Synonyms :

Calculated chemistry of [ 115913-30-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.03
TPSA : 34.14 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) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : -0.13
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.57
Solubility : 41.0 mg/ml ; 0.269 mol/l
Class : Very soluble
Log S (Ali) : -0.13
Solubility : 112.0 mg/ml ; 0.736 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.89
Solubility : 1.95 mg/ml ; 0.0128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.34

Safety of [ 115913-30-9 ]

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

Application In Synthesis of [ 115913-30-9 ]

* 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 [ 115913-30-9 ]
  • Downstream synthetic route of [ 115913-30-9 ]

[ 115913-30-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 115913-30-9 ]
  • [ 56842-95-6 ]
YieldReaction ConditionsOperation in experiment
50% With sodium hypochlorite In 1,4-dioxane at 10 - 15℃; for 4 h; Compound 4 (23 g) was dissolved in dioxane (100 mL)And then added dropwise to sodium hypochlorite solution (1 L) at 10 ° C to 15 ° C,Stirring was continued for 4 hours,Then sodium thiosulfate (6 g) was added.The reaction was washed with chloroform (400 mL x 3). The aqueous phase was acidified to pH <1 with concentrated hydrochloric acid, followed by extraction with ethyl acetate (500 mL x 3). The combined extracts of ethyl acetate were washed with Baisha brine, dried over anhydrous sodium sulfate and concentrated by filtration to give compound 5 (11.5 g) in 50percent yield.
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 19, p. 4593 - 4594
[2] European Journal of Organic Chemistry, 2017, vol. 2017, # 43, p. 6450 - 6456
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3414 - 3424
[4] Patent: CN105294442, 2016, A, . Location in patent: Paragraph 0006; 0011
[5] Journal of Medicinal Chemistry, 1996, vol. 39, # 15, p. 2874 - 2876
  • 2
  • [ 98577-44-7 ]
  • [ 431-03-8 ]
  • [ 115913-30-9 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 6, p. 1326 - 1329
[2] European Journal of Organic Chemistry, 2012, # 25, p. 4783 - 4796
  • 3
  • [ 35634-10-7 ]
  • [ 431-03-8 ]
  • [ 115913-30-9 ]
YieldReaction ConditionsOperation in experiment
23 g at 15 - 25℃; for 16 h; Irradiation To the solution of the obtained compound 2 was added diacetyl (35 mL)Control the temperature at 15 ° C to 25 ° C,In the 80W to 150W medium pressure mercury lamp irradiation reaction 16 hours.The reaction system was concentrated directly to give the crude product,Recrystallization from n-hexane gave pure product of compound 4 (23 g) in 43percent yield.
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 19, p. 4593 - 4594
[2] Journal of Organic Chemistry, 1988, vol. 53, # 19, p. 4593 - 4594
[3] European Journal of Organic Chemistry, 2004, # 3, p. 493 - 498
[4] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3414 - 3424
[5] Patent: CN105294442, 2016, A, . Location in patent: Paragraph 0006; 0009
  • 4
  • [ 35634-10-7 ]
  • [ 579-07-7 ]
  • [ 115913-30-9 ]
  • [ 137335-64-9 ]
  • [ 137335-22-9 ]
Reference: [1] Journal of the American Chemical Society, 1992, vol. 114, # 2, p. 601 - 620
  • 5
  • [ 311-75-1 ]
  • [ 431-03-8 ]
  • [ 115913-30-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 15, p. 2874 - 2876
  • 6
  • [ 35634-10-7 ]
  • [ 123-54-6 ]
  • [ 115913-30-9 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 43, p. 6450 - 6456
  • 7
  • [ 115913-30-9 ]
  • [ 83249-10-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 15, p. 2874 - 2876
[2] Journal of Organic Chemistry, 1988, vol. 53, # 19, p. 4593 - 4594
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3414 - 3424
[4] European Journal of Organic Chemistry, 2017, vol. 2017, # 43, p. 6450 - 6456
  • 8
  • [ 115913-30-9 ]
  • [ 115913-32-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 15, p. 2874 - 2876
[2] Journal of Organic Chemistry, 1988, vol. 53, # 19, p. 4593 - 4594
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3414 - 3424
[4] Patent: CN105294442, 2016, A,
[5] European Journal of Organic Chemistry, 2017, vol. 2017, # 43, p. 6450 - 6456
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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 • Alkylation of Aldehydes or Ketones • Alkylation of Enolate Ions • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Clemmensen Reduction • Conjugated Enone Takes Part in 1,4-Additions • 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 • Diorganocuprates Convert Acyl Chlorides into Ketones • Dithioacetal Formation • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Enolate Ions Are Protonated to Form ketones • Exclusive 1,4-Addition of a Lithium Organocuprate • Fischer Indole Synthesis • Furan Hydrolyzes to Dicarbonyl Compounds • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reaction • Halogenation • Hantzsch Pyridine Synthesis • Heat of Combustion • 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 • 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 • 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 Amines • Prins Reaction • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Aldehydes and Ketones • Reactions of Amines • Reductive Amination • Reductive Amination • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Strecker Synthesis • Tebbe Olefination • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • 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 • Wittig Reaction • Wolff-Kishner Reduction
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