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[ CAS No. 38430-55-6 ] {[proInfo.proName]}

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Chemical Structure| 38430-55-6
Chemical Structure| 38430-55-6
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Product Details of [ 38430-55-6 ]

CAS No. :38430-55-6 MDL No. :MFCD00013241
Formula : C11H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GLOAPLPTWAXAIG-UHFFFAOYSA-N
M.W : 192.21 Pubchem ID :600911
Synonyms :

Calculated chemistry of [ 38430-55-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.72
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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.0 mg/ml ; 0.00523 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.708 mg/ml ; 0.00368 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.117 mg/ml ; 0.000607 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 38430-55-6 ]

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 [ 38430-55-6 ]

* 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 [ 38430-55-6 ]

[ 38430-55-6 ] Synthesis Path-Downstream   1~14

  • 1
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  • [ 107751-31-5 ]
YieldReaction ConditionsOperation in experiment
99% With sodium tetrahydroborate; ethanol; for 2h;Reflux; Ethyl-4-acetylbenzoate (550 mg, 2.86 mmol) was dissolved in ethanol (13 mL) and treated with sodium borohydride (10% on basic alumina, 300 mg). This suspension was heated to reflux for 2 hrs, then cooled to room temperature and filtered. The ethanol was removed by rotary evaporation; the residue was taken up in ethyl acetate and washed sequentially with IN HCl and brine, and dried over sodium sulfate. The solvent was removed under reduced pressure to yield racemic 4-(l-hydroxy-ethyl)-benzoic acid methyl ester as a colorless oil, 549 mg (99%). 1H NMR (300 MHz, CDCl3): 58.02 (d, J= 8.0 Hz, 2 H), 7.42 (d, J= 8.0 Hz, 2 H), 4.94 (q, J= 6.5 Hz, 1 H), 4.36 (q, J= 6.5 Hz, 2 H), 1.51 (d, J = 8.5 Hz, 3 H), 1.37 (t, J= 7.3 Hz, 3 H). LC-MS m/z = 195 [C10H12O3 + H]+.
99% With Na(1+)*C12H33AlNO4Si2(1-); In tetrahydrofuran; toluene; at 0℃; for 1h;Inert atmosphere; General procedure: A dry and argon-flushed flask, equipped with a magnetic stirring bar and septum, was charged with 4-acetylbenzaldehyde (1.0 mmol) and THF (10 mL). After cooling to 0 C, the modified Red-Al (0.5 M, 2.2 mL in THF) was added dropwise and the mixture was stirred for 1 h at 0 C. The reaction was quenched with 1 N aqueous HCl (10 mL) and the product was extracted with diethylether (10 mL). The organic layer was dried over anhydrous magnesium sulfate, the solvent was removed under reduced pressure and the crude residue was purified by column chromatography (SiO2, ethyl acetate/hexane, 1:5 v/v) to affording the desired alcohol (123 mg, 83% yield).
88% With potassium diisobutyl-tert-butoxyaluminum hydride; In tetrahydrofuran; at 0℃; for 1h;Inert atmosphere; General procedure: A dry and argon-flushed flask, equipped with a magnetic stirring bar and a septum, was charged with dicarbonyl compound (1.0 mmol) and 10 mL THF. After cooling to 0C, PDBBA (1.3 mmol) was added dropwise and stirred for 1h at same temperature. The reaction was stopped by the aqueous 1N HCl (10mL) and extracted with diethyl ether (2×10mL). The combined organic layers were dried over MgSO4, filtered and concentrated under reduced pressure. Purification of the residue by column chromatography on silica gel afforded the desired product.
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  • [ 122-51-0 ]
  • [ 408334-85-0 ]
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  • [ 64-17-5 ]
  • [ 13329-40-3 ]
  • [ 201230-82-2 ]
  • [ 38430-55-6 ]
YieldReaction ConditionsOperation in experiment
92% With 1,8-diazabicyclo[5.4.0]undec-7-ene; at 80℃; under 760.051 Torr; for 6h; General procedure: The catalytic reactions were carried out in a 10 mL reaction flask and fitted with condenser and carbon monoxide balloon. In a typical run, a catalyst containing 1.0 mol% Pd, aryl iodide (0.5 mmol) and DBU (1.5 mmol) were added to solvent and allowed to react under CO atmosphere at 80 C temperature for 6-10 h. After the reaction,the flask was cooled to room temperature and carbon monoxide balloon was removed. The reaction mixture was then centrifuged and the clear supernatant was analyzed with GC by using n-butanol as an internal standard. For the study of substrate scope, after completion of the reaction, the catalyst was centrifuged and extracted with copious ethanol. The obtained liquid was concentrated. For phenoxycarbonylation, the obtained liquid was diluted with saturated NH4Cl and extracted with diethyl ether. The organic layer was dried over anhydrous Na2SO4 and then concentrated. The product was obtained by preparative thin-layer chromatography (PTLC) using petroleum ether and ethyl acetate (30:1, v/v) as eluting solvent. The purity of products was checked by NMR and yields were based on aryl iodides.
  • 7
  • [ 64-17-5 ]
  • [ 586-89-0 ]
  • [ 38430-55-6 ]
YieldReaction ConditionsOperation in experiment
89.4% With sulfuric acid; at 80℃; A solution of 4-acetylbenzoic acid (13.0 g, 79.2 mmol) in ethanol(100 mL) was stirred in ice bath. Concentrated H2SO4 wasslowly added and the mixture was refluxed at 80 C for 3 h.Extracted with EtOAc, washed with saturated brine, dried overanhydrous Na2SO4 and concentrated. The residue was purified bychromatography to afford ethyl 4-acetylbenzoate as a white solid(13.6 g, 89.4%). 1H NMR (400 MHz, DMSO-d6) d 8.06 (m, 4H), 4.35(q, J = 7.1 Hz, 2H), 2.63 (s, 3H), 1.34 (t, J = 7.1 Hz, 3H). MS (ESI, m/z): 191.1 [MH].
87% With graphene oxide; at 100℃; for 24h; General procedure: A mixture of acid (0.2 mmol), alcohol (0.6 mmol) and GO (50 wt%, calculated with the mass of acid) in ethyl alcohol or DCE (1 mL) was placed in a test tube equipped with a magnetic stirring bar. The mixture was stirred at 100 C for 24 h. After the reaction was finished, filtered the GO, solvent was removed, and the residue was separated by column chromatography to give the pure sample.
85.4% With sulfuric acid; at 80℃; for 3h; A solution of 4-acetylbenzoic acid (10 g, 60.9 mmol) in ethanol (100 mL) was stirred in ice bath. After H2SO4 was slowly added, the mixture was refluxed at 80 C for 3 h. The mixture was extracted with EtOAc, washed with saturated brine, dried (Na2SO4), and concentrated. The residue was purified by chromatography to afford ethyl 4-acetylbenzoate as a white solid (10 g, 85.4%). 1H NMR (400 MHz, CDCl3) delta 8.13-8.09 (m, 2H), 7.99 (dt, J = 6.7, 1.0 Hz, 2H), 4.39 (q, J = 7.1 Hz, 2H), 2.63 (s, 3H), 1.40 (t, J = 7.1 Hz, 3H). MS (ESI, m/z): 193.1 [M+H]+.
With sulfuric acid; for 8h;Reflux; General procedure: To a solution of substituted benzoic acid (1-15)(0.246 mol) in dry ethanol (2.5 mol), concentrated sulphuricacid (0.5 mL) was added. The reaction mixture was refluxedfor 8 h. Excess of ethanol was distilled off and the contentwas allowed to cool. The residue was poured into separatingfunnel containing 60 mL of water. Carbon-tetrachloride(5-10 mL) was added to obtain sharp separation of aqueousand ester layer. Ester layer was washed with sodiumhydrogen carbonate solution. The esters (16-30) were collected and recrystallized from ethanol. Details of thesecompounds are available in Supplementary Information.

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  • [ 57443-18-2 ]
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  • [ 102152-62-5 ]
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  • [ 613-94-5 ]
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  • [ 51934-41-9 ]
  • [ 75-36-5 ]
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  • [ 17356-08-0 ]
  • 4-(2-Amino-thiazol-4-yl)-benzoic acid ethyl ester; hydriodide [ No CAS ]
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