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[ CAS No. 54771-60-7 ] {[proInfo.proName]}

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Chemical Structure| 54771-60-7
Chemical Structure| 54771-60-7
Structure of 54771-60-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 54771-60-7 ]

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Product Details of [ 54771-60-7 ]

CAS No. :54771-60-7 MDL No. :MFCD00017230
Formula : C11H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GCVAEUQDYWOLCF-UHFFFAOYSA-N
M.W : 208.21 Pubchem ID :521535
Synonyms :

Calculated chemistry of [ 54771-60-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.63
TPSA : 52.6 ?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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 3.07 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 3.65 mg/ml ; 0.0175 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.237 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 54771-60-7 ]

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

Application In Synthesis of [ 54771-60-7 ]

* 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.

  • Downstream synthetic route of [ 54771-60-7 ]

[ 54771-60-7 ] Synthesis Path-Downstream   1~15

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YieldReaction ConditionsOperation in experiment
The synthesis of E (Scheme 4) requires coupling of the carboxylic acid sulfosuccinimidyl ester 27, derived from 23, with 24 followed by the cleavage (TBAF, [HOAC,] THF) of the silyl protecting group . and subsequent conversion [(TSCL,.] pyr, Nal, acetone) of the alcohol into iodide 28, [ALKYLATION.] of the. phenoxide anion derived from 32 with iodide 28 gives rise to 33. Completion of the synthesis of E requires 1) reduction (NaBH4) of the methyl ketone functionality, 2) coupling of the resultant alcohol 34 with the new reagent 38 leading to 39 and 3) brief exposure of 39 to trimethyl silyl iodide, which leads, upon aqueous workup, to E. The required aromatic piece 32 is prepared from commercially available [ACETOVANILLONE] 29, as outlined in Scheme 5, using the protocol of [AKERBLOM] [(AKERBLOM,] E. [ <P>B. , ET AL., (1998) SIX NEW PHOTOLABILE LINKERS FOR SOLID-PHASE SYNTHESIS. 1. METHODS OF PREPARATION.] Mol. Divers., 3,137-148). The novel reagent 38 is prepared from the commercially available sulfo- NHS acetate 35 as detailed in Scheme 6. The methylation of sulfonate anions is well documented in the literature (Trujillo, J. L. and Gopalan, A. S. (2000) Facile [ESTERFICATION] of Sulfonic Acids and Carboxylic Acids with Triethylorthoacetate, Tetrahedron Letters 34,7355-7358), as well as the [ TREATMENT OF N-HYDROXYSUCCINIMIDE WITH BIS (BICHLOROMETHYL) CARBONATE (KONAKAHARA, T. , ET AL., (1993)] A Convenient Method for the Synthesis of Activated N-Methylcarbamates, Synthesis 103-106).
With pyridine; In tetrahydrofuran; at 20.0℃; for 3.0h; As shown in the above-described reaction formula, acetovanillone (500 mg, 3 mM) dissolved in 20 ml of THF was mixed with 0.5 ml of pyridine and 0.6 ml of anhydrous acetic acid. The mixture was stirred for 3 hours at room temperature. The resulting product was recovered with the extraction with diethylether and dried with anhydrous magnesium sulfate to remove remaining solvent. The remaining residue was performed to Silica gel column chromatography with a mobile phase (n-hexane:ethylacetate=4:1) to obtain white solid type of 4-acetyl-2-methoxyphenyl acetate (1; 625 mg).m.p: 58.7 C.;1H NMR (CDCl3): delta ppm 7.60 (d, 1H, J=1.8 Hz, H-3), 7.55 (dd, 1H, J=1.8, 8.2 Hz, H-5), 7.12 (d, 1H, J=8.2 Hz, H-6), 3.89 (s, 3H, OCH3), 2.59 (s, 3H, OCOCH3), 2.33 (s, 3H, COCH3).
  • 9
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  • [ 160925-73-5 ]
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  • acetovanillone [ No CAS ]
  • [ 54771-60-7 ]
  • 12
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  • [ 86-81-7 ]
  • Acetic acid 2-methoxy-4-[(E)-3-(3,4,5-trimethoxy-phenyl)-acryloyl]-phenyl ester [ No CAS ]
  • 13
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  • acetic acid 4-acetyl-2-methoxy-3-nitro-phenyl ester [ No CAS ]
  • 14
  • [ 64-19-7 ]
  • [ 498-02-2 ]
  • [ 54771-60-7 ]
YieldReaction ConditionsOperation in experiment
100% With pyridine; In tetrahydrofuran; at 20.0℃; for 3.0h; Reference Example 1. Preparat ion of intermedi ate (1) : 4-acetyl-2- methoxyphenyl acetate ( 1)<328>1<329><330> As shown in the above-descr ibed react ion formula, acetovani l lone(500mg , 3mM) di ssolved in 20 ml of THF was mixed wi th 0.5 ml of pyr idine and 0.6 ml of anhydrous acet ic acid. The mixture was st i rred for 3 hours at room <n="38"/>temperature. The resulting product was recovered with the extraction with diethylether and dried with anhydrous magnesium sulfate to remove remaining solvent. The remaining residue was performed to Silica gel column chromatography with a mobile phase (n-hexane:ethylacetate=4:l) to obtain white solid type of 4-acetyl-2-methoxyrhohenyl acetate (1 ; 625mg).<331> <332> m.p.: 58.7 C ;<333> 1H NMR (CDCl3) : delta ppm 7.60 (d, 1 H1 J = 1.8 Hz , H-3), 7.55 (dd, 1 H, J = 1.8, 8.2 Hz, H-5), 7.12 (d, 1 H, J = 8.2 Hz, H-6), 3.89 (s, 3 H, OCH3), 2.59 (s, 3 H, OCOCH3), 2.33 (s, 3 H, COCH3).
  • 15
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  • C10H9BrO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% With hydrogen bromide; bromine; acetic acid; Reference Example 2. Preparation of intermediate (2): 4-(2-bromoacetyl)-2- methoxyphenyl acetate (2)<336><337> 1 2 <338> As shown in the above-described reaction formula, the solution containing 3.44g of <strong>[54771-60-7]4-acetyl-2-methoxyphenyl acetate</strong> (16.5 mM) was added to 7ml of acetic acid dropwisely. 3 drops of 45% hydrobromic acid was added thereto and then 0.85 ml of brome (16.5 mM) was slowly added thereto.<339> The mixture solution was stirred to the extent that the product changed to colorless and the reaction mixture was cooled by adding 7 ml of water. The resulting product was extracted with dichloromethane, dried with anhydrous magnesium sulfate and the remaining solvent was removed. The <n="39"/>remaining residue was performed to Silica gel column chromatography with a mobile phase (n-hexane:ethylacetate= 4:1) to obtain white solid type of 4-(2- bromoacetyl)-2-methoxyphenyl acetate (2 ; 4.73g).<340> Yield: <341> m.p : 82.0 C;<342> 1H NMR (CDCl3) : delta ppm 7.63 (d, 1 H, J = 2 Hz , H-3), 7.58 (dd, 1 H, J= 2, 8 Hz1 H-5), 7.16 (d, 1 H, J = 8 Hz, H-6), 4.43 (s, 2 H, CH2Br), 3.91 (s, 3 H, OCH3), 2.34 (s, 3 H, COCH3).
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Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? 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 ? Friedel-Crafts Reaction ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? 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 ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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