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[ CAS No. 53911-68-5 ] {[proInfo.proName]}

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Chemical Structure| 53911-68-5
Chemical Structure| 53911-68-5
Structure of 53911-68-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 53911-68-5 ]

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Product Details of [ 53911-68-5 ]

CAS No. :53911-68-5 MDL No. :MFCD00190250
Formula : C11H9ClO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OCZRLOJECISNAO-UHFFFAOYSA-N
M.W : 224.64 Pubchem ID :104639
Synonyms :

Calculated chemistry of [ 53911-68-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.02
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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.485 mg/ml ; 0.00216 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.808 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0452 mg/ml ; 0.000201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 53911-68-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53911-68-5 ]

* 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 [ 53911-68-5 ]

[ 53911-68-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 53911-68-5 ]
  • [ 151-10-0 ]
  • [ 108369-65-9 ]
  • 2
  • [ 35271-74-0 ]
  • [ 53911-68-5 ]
YieldReaction ConditionsOperation in experiment
With acetyl chloride; for 2h;Heating; Reflux; The suspension of commercial 3-(4- chlorophenyl)glutaric acid (15 g) in acetyl chloride (20 ml) was heated to reflux for 2 h. Then precipitation of the product is completed by addition of petrol ether (50 ml) and cooling to rt. The precipitate is isolated by suction filtration, washed with petrol ether, and dried in vacuo to give 3-(4-chlorophenyl)gluta?c anhydride (13.3 g) as colourless crystals.
With acetyl chloride; for 2h;Reflux; 3-(4-Chlorophenyl)glutaric anhydride : The suspension of commercial 3-(4-chlorophenyl)glutaric acid (15 g) in acetyl chloride (20 ml) was heated to reflux for 2 h. Then precipitation of the product is completed by addition of petrol ether (50 ml) and cooling to rt. The precipitate is isolated by suction filtration, washed with petrol ether, and dried in vacuo to give 3-(4-chlorophenyl)glutaric anhydride (13.3 g) as colourless crystals
  • 3
  • [ 67-56-1 ]
  • [ 53911-68-5 ]
  • [ 5045-65-8 ]
  • 4
  • [ 53911-68-5 ]
  • [ 120-20-7 ]
  • [ 94760-33-5 ]
  • 5
  • [ 53911-68-5 ]
  • [ 35661-51-9 ]
  • [ 348110-33-8 ]
  • 8
  • [ 67-56-1 ]
  • [ 53911-68-5 ]
  • [ 137310-16-8 ]
  • [ 865366-99-0 ]
YieldReaction ConditionsOperation in experiment
With N-((1R,2R)-2-(dimethylamino)-1-(4-nitrophenyl)-3-(trityloxy)propyl)-3,5-bis-(trifluoromethyl)benzamide; In tert-butyl methyl ether; at 20℃; for 72h;Inert atmosphere; General procedure: An alcohol (5 mmol) was added dropwise at room temperature under nitrogen to astirred solution of an anhydride 8 (0.5 mmol) and 7i (36.1 mg, 0.05 mmol) in MTBE(20 mL). The reaction was monitored by using thin-layer chromatography. Onceanhydride consumption was complete, the solvent was evaporated under reducedpressure and the residue was dissolved in CH2Cl2 (10 mL). The solution was washedwith saturated Na2CO3 (2 × 5 mL) and the combined aqueous phase were acidifiedwith excess 2 N HCl, followed by extraction with EtOAc (3 × 10 mL). The combinedorganic phases were dried over Na2SO4 and concentrated to afford the correspondingmonoester, without further purification by flash chromatography
  • 9
  • [ 53911-68-5 ]
  • [ 107-18-6 ]
  • (R)-3-(4-chlorophenyl)-glutaric acid monoallyl ester [ No CAS ]
  • [ 865367-02-8 ]
  • 10
  • [ 53911-68-5 ]
  • [ 100-51-6 ]
  • 3-(4-chlorophenyl)-glutaric acid monobenzyl ester [ No CAS ]
  • 11
  • [ 53911-68-5 ]
  • [ 100-51-6 ]
  • (R)-3-(4-chloro-phenyl)pentanedioic acid monobenzyl ester [ No CAS ]
  • [ 865367-01-7 ]
YieldReaction ConditionsOperation in experiment
With quinindine; In toluene; at -35℃; for 168h;Inert atmosphere; General procedure: To the cold 0.1 M toluene solution of anhydride (10 mmol), alkaloid (1.1 equiv) and alcohol (1.5 equiv) were added. The reaction mixture was stirred until >90% conversion was reached (see Table 3) and the reaction was stopped by the addition of 5% HCl. The organic layer was washed once more with 5% HCl and evaporated. Oily residue was dissolved in 2% K2CO3 and washed successively with EtOAc. Aqueous solution was acidified with HCl to pH 2 and extracted with EtOAc. The organic extracts were dried over Na2SO4 and evaporated in vacuo.
With quinine; In toluene; at -35℃; for 168h;Inert atmosphere; General procedure: To the cold 0.1 M toluene solution of anhydride (10 mmol), alkaloid (1.1 equiv) and alcohol (1.5 equiv) were added. The reaction mixture was stirred until >90% conversion was reached (see Table 3) and the reaction was stopped by the addition of 5% HCl. The organic layer was washed once more with 5% HCl and evaporated. Oily residue was dissolved in 2% K2CO3 and washed successively with EtOAc. Aqueous solution was acidified with HCl to pH 2 and extracted with EtOAc. The organic extracts were dried over Na2SO4 and evaporated in vacuo.
  • 12
  • [ 53911-68-5 ]
  • [ 71-36-3 ]
  • (R)-3-(4-chlorophenyl)-glutaric acid monobutyl ester [ No CAS ]
  • [ 865367-00-6 ]
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? 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 ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? 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 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 ? Wittig Reaction ? Wolff-Kishner Reduction
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