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[ CAS No. 5524-56-1 ] {[proInfo.proName]}

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Chemical Structure| 5524-56-1
Chemical Structure| 5524-56-1
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Product Details of [ 5524-56-1 ]

CAS No. :5524-56-1 MDL No. :MFCD01311169
Formula : C11H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZGHJACPCSQNDGB-UHFFFAOYSA-N
M.W : 192.21 Pubchem ID :2736443
Synonyms :

Calculated chemistry of [ 5524-56-1 ]      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 : 52.5
TPSA : 43.37 Ų

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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.493 mg/ml ; 0.00257 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.22 mg/ml ; 0.00114 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 : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 5524-56-1 ]

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

Application In Synthesis of [ 5524-56-1 ]

* 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 [ 5524-56-1 ]

[ 5524-56-1 ] Synthesis Path-Downstream   1~94

  • 1
  • [ 5524-56-1 ]
  • [ 14062-19-2 ]
  • 3
  • [ 4755-77-5 ]
  • [ 108-88-3 ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
aluminum (III) chloride; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; dichloromethane; at 0℃; for 1h; Reference Production Example 1 In a mixture of 8.00 g of aluminum chloride and 80 ml of dichloromethane was added 7.85 g of ethyl oxalyl chloride dropwide at 0C over stirring. After addition of 4.60 g of toluene at the same temperature, the mixture was stirred for 1 hour. The reaction mixture was poured in ice water, and extracted with chloroform. The organic layer was washed two times with saturated sodium chloride aqueous solution, dried over magnesium sulfate, and concentrated under reduced pressure to obtain 9.3 g of ethyl 2-(4-methylphenyl)-2-oxoacetate in crude form. 1H-NMR (CDCl3, TMS) d (ppm): 7.91 (2H, d, J=8.2 Hz), 7.31 (2H, d, J=8.1 Hz), 4.44 (2H, q, J=7.1 Hz), 2.44 (3H, s), 1.42 (2H, t, J=7.0 Hz)
With aluminum (III) chloride; In dichloromethane; at 0 - 20℃; for 1h; Production Example 6 To the mixture of 8 g of aluminum chloride and 80 ml of dichloromethane, 7.85 g of ethyloxalyl chloride was added dropwise at 0 C, and further 4.60 g of toluene being added dropwise at the same temperature, followed by stirring at room temperature for 1 hour. Thereafter, the reaction mixture was added to ice water to be extracted by chloroform. The organic layer was washed twice by aqueous saturated sodium chloride and then dried by magnesium sulfate followed by concentration under reduced pressure to obtain 9.3 g of 4-methylphenylglyoxylic acid ethyl ester as a crude product. 1H-NMR(CDCl3,TMS)delta(ppm): 7.91(2H,d,J=8.2Hz), 7.31(2H,d,J=8.1Hz), 4.44(2H,q,J=7.1Hz), 2.44(3H,s), 1.42(2H,t,J=7.0Hz)
With aluminum (III) chloride; In chloroform; at 0 - 5℃; General procedure: The substituted benzenes 1a-c (0.05 mmol) and monoethyloxalyl chloride (0.05 mmol) were stirred in 100 mL of CHCl3 and kept at 0-5C on ice bath. Powdered anhydrous AlCl3 (0.1 mmol) was added into the well-stirred reaction mixture over 20-40 min. The reaction mixture was poured into ice water and then CHCl3 was added. This reaction mixture was extracted two times and the CHCl3 solution was washed with a 10% solution of NaHCO3 and then water. The crude product thus obtained was purified over silica and characterized by NMR22.
Aluminum trichloride (14.47 g, 109 mmol) was suspended in dichloromethane (60 mL) at0C before ethyl 2-chloro-2-oxoacetate (12.1 mL, 109 mmol) was added dropwise during45 mm. After stirring for 10 mi toluene (11.6 mL, 109 mmol) was added during 30 mmand the mixture left warming to room temperature. After stirring for 1.5 h, the mixture was poured onto crushed ice (300 g) and concentrated hydrochloric acid (100 mL) and extracted with cyclohexane (100 mL). The organic layer was washed with sodium hydroxide (0.1 N, 100 mL) and a saturated aqueous solution of NaC1 (2 x 80 mL), dried (MgSO4) and concentrated to give 22.25 g of a yellow oil, still containing toluene.?H-NMR (500 MHz): oe 7.90 (d, I = 8.3, 2 H); 7.29 (d, I = 8.0, 2 H); 4.43 (q, I = 7.2, 2 H); 2.42 (s, 3 H); 1.40 (t, I = 7.1, 3 H).?3C-NMR (125.8 MHz): oe 186.11 (s); 164.07 (s); 146.22 (s); 130.16 (d); 130.08 (s);129.63 (d); 62.20 (7); 21.89 (q); 14.12 (q).
With aluminum (III) chloride; In dichloromethane; at 40℃; for 6h; General procedure: To a 25 mL round bottom flask containing a stirring solution of aromatic compounds (10 mmol) in dichloromethane (8 mL) was added anhydrous AlCl3 (8 mmol), then added dropwise the ethyl oxalyl chloride (7 mmol). After the mixture was vigorously stirred at 40 C for 6 h the reaction temperature was cooled to room temperature in an ice bath, which was washed with hydrochloric acid (10%, 5 mL). The organic layer was separated, dried over Na2SO4 and evaporated to afford the residue which was purified by column chromatography to give pure alpha-ketoesters.
Following the slightly modified literature procedure [5], in a round-bottomed flaskmounted with a cooling system under N2, AlCl3 (2.6 g, 20 mmol, 2.0 equiv) wassuspended in CH2Cl2 (15 mL) at 0 C. To this mixture mono-ethyloxalyl chloride (2.7g, 20 mmol, 2.0 equiv) was added dropwise in about 15 min. After 10 min the stirredsuspension became a pale yellow solution. At 0 C, toluene (0.92 g, 40 mmol, 4.0equiv) was added dropwise in about 10 min. The solution was then stirred at rt for 1 hbefore was poured over crushed ice and 50 mL of concentrated hydrochloric acid.Extraction was performed with CH2Cl2, the organic layer was collected and washed with 0.1 N sodium hydroxide (40 mL) and brine. After the organic layer wasseparated and dried over Na2SO4, the solvent was evaporated and the crude productdirectly subjected to hydrolysis to afford 8 as a white needle crystal:

  • 4
  • [ 5524-56-1 ]
  • [ 7163-50-0 ]
YieldReaction ConditionsOperation in experiment
Reference Production Example2 9.3 g of <strong>[5524-56-1]ethyl 2-(4-methylphenyl)-2-oxoacetate</strong>, 13 ml of 30% sodium hydroxide aqueous solution and 15 ml of ethanol were mixed, and heated under reflux condition for 2 hours. The reaction mixture was cooled to room temperature, acidified by addition of 5% hydrochloric acid, and extracted with ethyl acetate. The organic layer was washed two times with saturated sodium chloride aqueous solution, dried over magnesium sulfate, and concentrated under reduced pressure. The residue was washed with hexane, dried to obtain 5.2g of 2-(4-methylphenyl)-2-oxoacetic acid. 1H-NMR (CDCl3, TMS) d (ppm): 8.25 (2H, d, J=8.3 Hz), 7.32 (2H, d, J=8.0 Hz), 4.28 (1H, br), 2.45 (3H, s)
9.3 g of 4-methylphenylglyoxylic acid ethyl ester, 13 ml of aqueous 30 % sodium hydroxide and 15 ml of ethanol were mixed, followed by heating with reflux for 2 hours. Thereafter, the reaction mixture was cooled down to room temperature, and then the reaction mixture was acidified by addition of 5 % hydrochloric acid to be extracted by ethylacetate. The organic layer was washed twice by aqueous saturated sodium chloride and then dried by magnesium sulfate, followed by concentration under reduced pressure. The residue was washed by hexane, followed by drying to obtain 5.2 g of 4-methylphenylglyoxylic acid. 1H-NMR(CDCl3, TMS)delta(ppm): 8.25(2H,d,J=8.3Hz), 7.32(2H,d,J=8.0Hz), 4.28(1H,br), 2.45(3H,s)
With potassium hydroxide; In tetrahydrofuran; (a) The ethyl/methyl esters of mandelic acid and its ring substituted derivatives (p-OMe, p-Cl and p-Br) were oxidized using TEMPO-Ca(OCl)2 catalyst system as reported by us [43] to give the corresponding alpha-keto esters which were hydrolysed by KOH in THF to give the alpha-keto acids. (b) ethyl 2-oxo-2-p-tolylacetate was prepared according to lit. procedure [49] and hydrolysed by KOH in THF to give the alpha-keto acid (2-oxo-2-p-tolylacetic acid).
With sodium hydroxide; In methanol; at 0℃; for 0.5h; General procedure: Keto ester 2a-c was dissolved in MeOH at 0C and 4N NaOH was added with stirring over 30 min. Upon completion of reaction, MeOH was removed. Reaction mixture was then neutralized with 1N HCl. The desired compound was extracted into EtOAc and dried over anhydrous Na2SO423.
With water;Inert atmosphere; Following the slightly modified literature procedure [5], in a round-bottomed flaskmounted with a cooling system under N2, AlCl3 (2.6 g, 20 mmol, 2.0 equiv) wassuspended in CH2Cl2 (15 mL) at 0 C. To this mixture mono-ethyloxalyl chloride (2.7g, 20 mmol, 2.0 equiv) was added dropwise in about 15 min. After 10 min the stirredsuspension became a pale yellow solution. At 0 C, toluene (0.92 g, 40 mmol, 4.0equiv) was added dropwise in about 10 min. The solution was then stirred at rt for 1 hbefore was poured over crushed ice and 50 mL of concentrated hydrochloric acid.Extraction was performed with CH2Cl2, the organic layer was collected and washed with 0.1 N sodium hydroxide (40 mL) and brine. After the organic layer wasseparated and dried over Na2SO4, the solvent was evaporated and the crude productdirectly subjected to hydrolysis to afford 8 as a white needle crystal:

  • 5
  • [ 95-92-1 ]
  • [ 4294-57-9 ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
2.99 g (76%) With hydrogenchloride; In tetrahydrofuran; 1) A 1.0 M solution of 4-tolylmagnesium bromide in ether (20.5 ml) is added dropwise to a solution of diethyl oxalate (6.5 g) in anhydrous tetrahydrofuran (41 ml) under a nitrogen atmosphere and ice cooling. Five minutes after completing the addition, the mixture is stirred at room temperature for 1.5 hours. To the reaction mixture is added 1 N hydrochloric acid, and the whole is extracted with ether. The organic layer is washed with water and saturated brine successively, dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The resulting residue is purified by silica gel column chromatography to give 2.99 g (76%) of ethyl 4-tolylglyoxylate. IR (Film, cm-1) 2984, 1736, 1684, 1606, 1307, 1203, 1176, 1015
  • 6
  • [ 5524-56-1 ]
  • [ 131323-06-3 ]
  • 7
  • [ 5524-56-1 ]
  • [ 76590-57-3 ]
  • 9
  • [ 5524-56-1 ]
  • [ 78-94-4 ]
  • ethyl 2-hydroxy-(4-methylphenyl)-3-methylene-4-oxopentanoate [ No CAS ]
  • 10
  • 3-hydroxy-2-(4-methylphenyl)acrylic acid ethyl ester [ No CAS ]
  • [ 5524-56-1 ]
  • 11
  • [ 14062-19-2 ]
  • [ 57269-65-5 ]
  • [ 5524-56-1 ]
  • 12
  • [ 5524-56-1 ]
  • [ 74785-32-3 ]
  • ethyl syn-2-hydroxy-3-phenyl-2-(p-tolyl)pent-4-enoate [ No CAS ]
  • ethyl anti-2-hydroxy-3-phenyl-2-(p-tolyl)pent-4-enoate [ No CAS ]
  • 15
  • [ 4694-17-1 ]
  • [ 5524-56-1 ]
  • ethyl 2-hydroxy-2-(4-methylphenyl)-2-(5,5-dimethylcyclohex-2-en-1-on-2-yl)ethanoate [ No CAS ]
  • 16
  • [ 930-68-7 ]
  • [ 5524-56-1 ]
  • ethyl syn-2-hydroxy-2-(4-methylphenyl)-2-(cyclohex-5-en-1-on-2-yl)ethanoate [ No CAS ]
  • hydroxy-(6-oxo-cyclohex-1-enyl)-<i>p</i>-tolyl-acetic acid ethyl ester [ No CAS ]
  • 17
  • [ 930-30-3 ]
  • [ 5524-56-1 ]
  • hydroxy(2-oxocyclopent-3-enyl)p-tolylacetic acid ethyl ester [ No CAS ]
  • 18
  • [ 5524-56-1 ]
  • [ 108-94-1 ]
  • (S)-ethyl 2-(2-oxocyclohexyl)-2-(4-methylphenyl)glycolate [ No CAS ]
  • 19
  • [ 5524-56-1 ]
  • [ 544-97-8 ]
  • 2-hydroxy-2-<i>p</i>-tolyl-propionic acid ethyl ester [ No CAS ]
  • (R)-ethyl 2-hydroxy-2-p-tolylpropanoate [ No CAS ]
  • 22
  • [ 5524-56-1 ]
  • [ 77972-83-9 ]
  • 9-phenyl-4-propyl-3-p-tolyl-1,6-dioxaspiro[4.4]non-3-en-2-one [ No CAS ]
  • 23
  • [ 5524-56-1 ]
  • [ 536975-49-2 ]
  • ethyl 3,3-difluoro-2-hydroxy-3-(phenylsulfanyl)-2-p-tolylpropanoate [ No CAS ]
  • 24
  • [ 5524-56-1 ]
  • [ 131323-10-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 85 percent / (dimethylamido)sulfur trifluoride (DAST) / 0 - 20 °C 2: 84 percent / 5 N aq. KOH / acetonitrile / 1 h / Ambient temperature
  • 25
  • [ 5524-56-1 ]
  • [ 127152-96-9 ]
  • 26
  • 3,4-dithioltoluene [ No CAS ]
  • [ 5524-56-1 ]
  • [ 584-08-7 ]
  • [ 147805-43-4 ]
YieldReaction ConditionsOperation in experiment
200 mg (28%) With phosphorus pentachloride; In diethyl ether; isopropyl alcohol; benzene; Step A: Preparation of Ethyl 5-methyl-2-(4-methylphenyl)-1,3-benzodithiole-2-carboxylate (scheme II-4, compound 4c where X=S) To a solution of <strong>[5524-56-1]ethyl 4-methylbenzoylformate</strong> (2.72 g, 14.2 mmoL) in benzene (12 mL) was added PCl5 (5.89 g, 2.0 equiv). The mixture was stirred at reflux for 4 h. The crude product, 4a was used in the next step. To a solution of 3,4-dithioltoluene (432 mg, 2.77 mmoL) in isopropanol (5 mL) was added K2 CO3 (1.19 g, 5 equiv) and 4a (531 mg, 2.16 mmoL). The mixture was stirred at reflux for 24 h. The majority of the isopropanol was removed with a stream of N2 and the residue was taken up in diethyl ether and washed with 1N NaOH, H2 O and brine. The organic was dried over anhydrous MgSO4 and concentrated in vacuo. The product was purified by flash chromatography eluding with hexane/ethyl acetate (30:1) to afford 200 mg (28%) of the titled compound. Rf=0.36 (25:1 hexane/ethyl acetate). 1H NMR (250 MHz, CDCl3) δ1.22 (t, 3H), 2.27 (s, 3H), 2.36 (s, 3H), 4.25 (q, 2H), 6.83 (d, 1H), 7.06 (s, 1H), 7.11 (d, 1H), 7.14 (d, 2H), 7.62 (d, 2H).
  • 29
  • [ 5524-56-1 ]
  • [ 81171-44-0 ]
  • [ 1204769-80-1 ]
  • 30
  • [ 5524-56-1 ]
  • [ 1033133-17-3 ]
  • 32
  • [ 5524-56-1 ]
  • bis(o-methoxyphenyl) phosphonate [ No CAS ]
  • [ 1282521-60-1 ]
  • 33
  • [ 109-97-7 ]
  • [ 5524-56-1 ]
  • ethyl 2-hydroxy-2-(1H-pyrrol-2-yl)-2-p-tolylacetate [ No CAS ]
  • 34
  • [ 5524-56-1 ]
  • [ 768-60-5 ]
  • [ 1344689-97-9 ]
  • 35
  • ethyl 2-cyano-2-(p-tolyl)acetate [ No CAS ]
  • [ 5524-56-1 ]
  • 38
  • [ 5524-56-1 ]
  • [ 544-97-8 ]
  • (R)-ethyl 2-hydroxy-2-p-tolylpropanoate [ No CAS ]
  • 39
  • [ 5524-56-1 ]
  • [ 536-74-3 ]
  • (S)-ethyl 2-hydroxy-4-phenyl-2-p-tolylbut-3-ynoate [ No CAS ]
  • 40
  • [ 106-43-4 ]
  • [ 4755-77-5 ]
  • [ 5524-56-1 ]
  • 41
  • [ 1355333-01-5 ]
  • [ 5524-56-1 ]
  • 42
  • [ 5524-56-1 ]
  • [ 141293-14-3 ]
  • [ 1429317-12-3 ]
  • 43
  • [ 5524-56-1 ]
  • [ 108-59-8 ]
  • [ 1440976-27-1 ]
  • 45
  • [ 5524-56-1 ]
  • [ 428854-24-4 ]
  • [ 1361569-57-4 ]
YieldReaction ConditionsOperation in experiment
6% With formic acid; In ethanol; for 21h;Reflux; Example 78 4-Amino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-6-(4-methylphenyl)pteridin-7(8H)-one 200 mg (0.571 mmol) of the compound from example 1A were initially charged in ethanol (3.0 ml), then 121 mg (0.628 mmol) of ethyl 4-methylphenyl-2-oxoacetate were added and the reaction mixture was heated to reflux for 21 h. The reaction mixture was brought to RT and filtered. The solids were washed with ethanol, then suspended in dimethylformamide and filtered. The filtrate was separated by means of preparative HPLC (eluent: acetonitrile-water with 0.1% formic acid gradient) and the product fractions were concentrated. The crude product was stirred with dichloromethane/methanol, and the solids were filtered off and dried under high vacuum. This gave 17 mg (6% of theory) of the title compound in solid form. LC-MS (method 2): Rt=1.09 min MS (ESIpos): m/z=479 (M+H)+ 1H NMR (400 MHz, DMSO-d6): delta=2.39-2.61 (s, 3H), 5.76-5.93 (m, 2H), 7.06-7.30 (m, 3H), 7.31-7.50 (m, 4H), 7.57-7.80 (m, 2H), 8.32-8.46 (m, 2H), 8.61-8.71 (m, 1H), 9.02-9.14 (m, 1H), 12.25-12.37 (m, 1H).
  • 46
  • [ 5524-56-1 ]
  • [ 1082068-60-7 ]
  • [ 1599441-82-3 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride In dimethyl sulfoxide at 20℃; for 3h;
  • 48
  • [ 5524-56-1 ]
  • [ 157142-48-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydroxylamine hydrochloride / ethanol / 8 h / Reflux 2.1: sodium tetrahydroborate; iodine / tetrahydrofuran / 11.5 h / 0 °C / Reflux 2.2: 5 h / Reflux
Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride / ethanol / 8 h / Reflux 2: sodium tetrahydroborate; iodine / tetrahydrofuran / 11.5 h / 0 °C / Reflux
  • 49
  • [ 27668-90-2 ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
77% With copper(II) sulfate; In water; at 60℃; for 4h; Disperse ethyl 2-diazo-2-(p-tolyl)acetate (0.1 mmol) and copper sulfate (0.02 mmol) in 1 mL of water, react at 60 C for 4 h, extract with 25 mL x 5 of dichloromethane, and collect the organic phase. It was dried over anhydrous sodium sulfate, the solvent was removed by rotary evaporation under reduced pressure, and a colorless liquid compound was obtained by silica gel column chromatography, with a yield of 77%.
  • 50
  • C18H19NO2 [ No CAS ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
91 mg With hydrogenchloride; water; In dichloromethane; for 0.75h;Inert atmosphere; General procedure: To a stirred solution of Rh2(Oct)4 (2.7 mg, 0.003 mmol) in DCM (1.0 mL)was added a mixture of ethyl diazophenylacetate 1a (95 mg, 0.5 mmol) and benzyl azide 2a (133mg, 1.0 mmol) in DCM (3.0 mL) during a period of 30 min. The reaction mixture was kept at10-15 oC for 30 min, then 2 M HCl (0.5 mL) was added and the mixture was kept for another 45min, and then water (5 mL) was added. The mixture was extracted with DCM (10 mL*3) andwashed by water (10 mL*2). The organic phase was dried over Na2SO4 and concentrated. Theresidue was purified by flash chromatography to afford the aryl -keto ester 3a as a slight yellow oil (88 mg, 99% yield). The aryl -keto ester 3a was also prepared from ethyldiazophenylacetate 1a (95 mg, 0.5 mmol) and azide 2b (129 mg, 1.0 mmol) in 73% yield (65 mg)or from ethyl diazophenylacetate 1a (95 mg, 0.5 mmol) and azide 2c (141 mg, 1.0 mmol) in 82%yield (73 mg):
  • 51
  • C15H19NO4 [ No CAS ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
71 mg With hydrogenchloride; water; In dichloromethane; for 0.75h;Inert atmosphere; General procedure: To a stirred solution of Rh2(Oct)4 (2.7 mg, 0.003 mmol) in DCM (1.0 mL)was added a mixture of ethyl diazophenylacetate 1a (95 mg, 0.5 mmol) and benzyl azide 2a (133mg, 1.0 mmol) in DCM (3.0 mL) during a period of 30 min. The reaction mixture was kept at10-15 oC for 30 min, then 2 M HCl (0.5 mL) was added and the mixture was kept for another 45min, and then water (5 mL) was added. The mixture was extracted with DCM (10 mL*3) andwashed by water (10 mL*2). The organic phase was dried over Na2SO4 and concentrated. Theresidue was purified by flash chromatography to afford the aryl -keto ester 3a as a slight yellow oil (88 mg, 99% yield). The aryl -keto ester 3a was also prepared from ethyldiazophenylacetate 1a (95 mg, 0.5 mmol) and azide 2b (129 mg, 1.0 mmol) in 73% yield (65 mg)or from ethyl diazophenylacetate 1a (95 mg, 0.5 mmol) and azide 2c (141 mg, 1.0 mmol) in 82%yield (73 mg):
  • 52
  • [ 64-17-5 ]
  • [ 7391-28-8 ]
  • [ 5524-56-1 ]
  • 2,2-diethoxy-3-oxo-3-p-tolylpropanenitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With [bis(acetoxy)iodo]benzene; In dichloromethane; for 0.5h;Reflux; General procedure: beta-Oxo-benzenepropanenitrile 1(1.0 mmol),PIDA (2.2 mmol) were dissolved in EtOH (8 mL) and stirred under refluxing for 0.5h. After the reaction was completed (monitored by TLC), thereaction mixture was concentrated under vacuum. The residue was purified by chromatographyon silica gel (20:1 petroleum ether/EtOAc) to give the product 3a-o .Thesolvent for the synthesis of 3o was MeOH.
  • 53
  • [ 5524-56-1 ]
  • [ 479486-96-9 ]
  • C17H27NO4Si [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In toluene; at 60℃; for 26h; General procedure: ASchlenk tube fitted with a Teflon vacuum stopcock and micro stirbar wasflame-heated under vacuum and refilled with Ar. alpha-Ketoesters (1.0 mmol), 1.0 mL of anhydrous toluene and 1.2 equivalentsof (N,N-dimethylcarbamoyl)trimethylsilane were then added. The sealedreaction mixture was stirred at 60 C until no carbamoylsilane could be seen byTLC. Volatiles were removed in vacuo,and the residue chromatographed using petroleum ether-EtOAc as eluent to obtainalpha-siloxy-alpha-alkoxycarbonyl amides 3. 3c: IR: 1745, 1650, 1448, 1392, 1249, 846 cm-1.1HNMR:delta 7.35-7.15 (m, 4H), 4.25, 4.15 (qq, J = 7.2 Hz, 2H), 3.05 (s, 3H), 2.83 (s,3H), 2.37(s, 3H), 1.24 (t, J = 7.2Hz, 3H), 0.26, 0.25 (ss, 9H). 13C NMR: delta 170.6, 170.2, 137.5, 136.3, 128.7, 125.8, 85.3, 62.1, 37.9, 36.6,21.1, 13.9, 1.8. Anal. calcd for C17H27NO4Si:C, 60.50; H, 8.06; N, 4.15. Found: C, 60.35; H, 7.98; N, 4.23%.
  • 54
  • [ 1075-47-4 ]
  • Diethyl phosphonate [ No CAS ]
  • [ 5524-56-1 ]
  • 55
  • [ 5524-56-1 ]
  • [ 623-49-4 ]
  • ethyl 2-cyano-2-(ethoxycarbonyloxy)-2-p-tolylacetate [ No CAS ]
  • 56
  • [ 631-57-2 ]
  • [ 5524-56-1 ]
  • ethyl 2-acetoxy-2-cyano-2-p-tolylacetate [ No CAS ]
  • 57
  • [ 61550-02-5 ]
  • [ 5524-56-1 ]
  • ethyl 2-hydroxy-2-(5-oxo-2,5-dihydrofuran-2-yl)-2-(p-tolyl)acetate [ No CAS ]
  • ethyl 2-hydroxy-2-(5-oxo-2,5-dihydrofuran-2-yl)-2-(p-tolyl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene; In chloroform; at 20℃; for 4h;Inert atmosphere; General procedure: To a solution of IPr (4; 6.0 mg, 0.015 mmol) in CHCl3 (1.0 mL) was added ketone 2 (0.3 mmol) and 2-(trimethylsilyloxy)furan (1; 0.45mmol, 70 muL). The reaction mixture was then stirred at r.t. until full consumption of the starting alpha-keto ester or alpha-trifluoromethyl ketoneas indicated by TLC in 12 h. The reaction mixture was quenched withaq 1 N HCl and stirred at r.t. until complete deprotection of TMS group (0.5-6 h). After neutralization with sat. aq NaHCO3, the mixture was extracted with EtOAc. The combined organic phases were dried (Na2SO4), filtered, and concentrated. The ratio of anti/syn was determined by 1H NMR analysis of the crude product and the configuration was assigned by 1H NMR comparison with NMR data of literature.6c All the crude products were purified by silica gel chromatography(PE-EtOAc, 4:1) to afford the pure products
  • 59
  • 2-p-tolylacetoacetic acid ethyl ester [ No CAS ]
  • [ 5524-56-1 ]
  • 60
  • [ 5524-56-1 ]
  • [ 52960-60-8 ]
  • [ 762-04-9 ]
  • C29H36NO9PS [ No CAS ]
  • 61
  • [ 5524-56-1 ]
  • [ 98837-46-8 ]
  • C30H28NO3P [ No CAS ]
  • 62
  • [ 1454274-57-7 ]
  • [ 5524-56-1 ]
  • 3-hydroxy-2-(p-tolyl)pyrido[4,3-e][1,2,4]triazino[3,2-c][1,2,4]thiadiazine 6,6-dioxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% With acetic acid;Reflux; General procedure: Method B: The mixture of 3 (1 mmol) and the appropriate ethyl phenylglyoxylate (1 mmol) inglacial acetic acid (3 mL) was stirred at reflux for 22-26 h. After standing overnight at room temperaturethe precipitate was filtered off and purified by extraction of the impurities with boiling ethanol. In thismanner the following compounds 9-20 were obtained.
  • 63
  • [ 5524-56-1 ]
  • ethyl 2-hydroxy-2-(p-tolyl)acetate [ No CAS ]
  • 64
  • [ 109830-72-0 ]
  • [ 5524-56-1 ]
  • C27H22N2O2S [ No CAS ]
  • 65
  • [ 5524-56-1 ]
  • [ 31541-39-6 ]
  • ethyl 3-benzoyl-1'-benzyl-2'-oxo-2-(p-tolyl)spiro[cyclopropane-1,3'-indoline]-2-carboxylate [ No CAS ]
  • 66
  • [ 60633-91-2 ]
  • [ 5524-56-1 ]
  • ethyl 1-oxo-3-(p-tolyl)isochromane-3-carboxylate [ No CAS ]
  • 67
  • [ 31541-39-6 ]
  • [ 5524-56-1 ]
  • C34H29NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With N,N,N,N,N,N-hexamethylphosphoric triamide; In dichloromethane; at -78 - 20℃; for 22h; The magnetic sample 25mLschlenk bottle, adding 1.5 ml dichloromethane, pure-alpha (R1= 4-MePh, R2=OEt) 39 mg (0.20mmol) and alpha, beta-unsaturated oxindole compound (R3=H, R4=Ph, R5=Bn) 71 mg (0.21mmol), the resulting reaction mixture into -78 C lower stirring 10 minutes, then the 0.5 ml dichloromethane diluted six a methylene phosphoric triamide 38 mu L (0.21mmol), concentration is 0.42mol/L, in 5 minutes in dropping to the above-mentioned reaction mixture, the reaction after dropping slowly rising temperature to stirring the mixture at room temperature for 22 hours, the spin vaporization of solvent is removed after the completion of reaction, the crude product is 200-300 mesh silica gel column chromatography purification to obtain [...] cyclopropane target compound, is petroleum ether eluant (range 60-90 degree Celcius): ethyl acetate, volume ratio of 10:1-5:1, gradient washing; to obtain white solid pure product 95 mg, yield is 92%.
  • 68
  • [ 62968-73-4 ]
  • [ 64-17-5 ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
83% With 1-[4-(diacetoxyiodo)benzyl]-3-methylimidazolium tetrafluoroborate; for 1h;Reflux; General procedure: Nitromethyl aryl ketone 1 (0.5 mmol), [dibmim]+[BF4]-(1.5mmol), and the appropriate nucleophile (5 equiv) were dissolvedin the appropriate solvent (8 mL), and the mixture wasstirred and refluxed for 1 or 2 h. When the reaction was complete(TLC), hexane (40 mL) was added to precipitate ion-supportediodobenzene as a white solid that was collected by filtrationand dried [yield: 0.50 g (86%)]. The filtrate was concentrated under vacuum, and the residue was purified bychromatography [silica gel, PE-EtOAc (20:1)].
  • 69
  • [ 5524-56-1 ]
  • methyl halide [ No CAS ]
  • 2-methyl-4-(o-tolyl)-1,2,5-thiadiazol-3(2H)-one 1,1-dioxide [ No CAS ]
  • 70
  • ethyl 2-((4-fluorophenyl)thio)-2-(p-tolyl)acetate [ No CAS ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
82% With copper diacetate; In acetic acid; at 80℃; for 48h; General procedure: In an oven dried Schlenk tube Cu(OAc)2 (0.03 mmol, 0.1 equiv) was taken and to it alpha-thioaryl/heteroarylacetate (0.3 mmol, 1 equiv) in 3 mL glacial acetic acid was added dropwise. The reaction mixture was then heated at 80 C under air with stirring for a specified time. The progress of the reaction was monitored by TLC with ethyl acetate and hexane as eluents. After completion of the reaction, it was quenched with water. The product was extracted with ethyl acetate and then washed with brine. The organic layer was dried (Na2SO4) and evaporated to leave the crude product, which was purified by short column chromatography over silica gel to give the title compounds.
  • 71
  • [ 5524-56-1 ]
  • [ 128839-68-9 ]
  • 72
  • [ 5524-56-1 ]
  • [ 2769-72-4 ]
  • 4-(tert-butyl) 5-ethyl (4R,5S)-5-(p-tolyl)-4,5-dihydrooxazole-4,5-dicarboxylate [ No CAS ]
  • 4-(tert-butyl) 5-ethyl 5-(p-tolyl)-4,5-dihydrooxazole-4,5-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With C29H28F6N4OS; In toluene; at 26℃; for 24h; General procedure: 1a (17.8 mg, 0.1 mmol), 2d (11.9 mg, 0.12 mmol) and 3c (5.9 mg, 0.01 mmol)were stirred in toluene (0.5 mL) at 26 oC for 24 hours. The mixture was separated by silica gel(10% ethyl acetate/petroleum ether) and gave 4a. All products are new compounds and wereidentified by spectroscopic data (HRMS, 1H and 13C NMR). The HPLC analysis using the mixture ofhexane/2-propanol, Daicel Chiralcel IB; 2-propanol / hexane, 1:99; flow rate = 1.0 mL?min-1; lambda =210 nm.
  • 73
  • [ 863234-27-9 ]
  • [ 5524-56-1 ]
  • 3-(p-tolyl)-1,14-dioxadispiro[4.1.57.25]tetradec-3-en-2-one [ No CAS ]
  • 74
  • [ 5524-56-1 ]
  • (1-(but-2-yn-1-yl)cyclohexyl)methanol [ No CAS ]
  • 4-methyl-3-(p-tolyl)-1,14-dioxadispiro[4.1.57.25]tetradec-3-en-2-one [ No CAS ]
  • 75
  • [ 5524-56-1 ]
  • (1-(pent-2-yn-1-yl)cyclohexyl)methan-1-ol [ No CAS ]
  • 4-ethyl-3-(p-tolyl)-1,14-dioxadispiro[4.1.57.25]tetradec-3-en-2-one [ No CAS ]
  • 76
  • [ 5390-04-5 ]
  • [ 5524-56-1 ]
  • 3-(p-tolyl)-1,6-dioxaspiro[4.4]non-3-en-2-one [ No CAS ]
  • 77
  • [ 1075225-26-1 ]
  • [ 5524-56-1 ]
  • 3-(p-tolyl)-1,13-dioxadispiro[4.1.47.25]tridec-3-en-2-one [ No CAS ]
  • 78
  • [ 5524-56-1 ]
  • [ 335344-28-0 ]
  • α-ethoxycarbonyl-α-trimethylsilyloxy-N-methoxymethyl-N-methyl-2-(4-methylphenyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
80.7% In toluene; at 60℃; for 28h;Inert atmosphere; Sealed tube; General procedure: A Schlenk tube fitted with a Teflon vacuum stopcock and micro stirbar was flame heated under vacuum and refilled with Ar. alpha-Ketoesters (1.0 mmol) and anhydrous toluene (1.5 mL) were added at ice bath temperature. After 20 min, carbamoyl-silane 1 (1.2mmol) was added. The sealed reaction mixture was stirred at 60 C until no carbamoylsilane 1 could be detected by TLC. Volatiles were removed in vacuo to afford the crude product which was purified by column chromatography on silica gel (petroleum ether/ethyl acetate combination) to give alpha-alkoxycarbonyl-alpha-siloxy amides 3 (7 or 8).
  • 79
  • [ 920-68-3 ]
  • [ 5524-56-1 ]
  • ethyl 2-(methylimino)-2-p-tolylacetate [ No CAS ]
  • 80
  • [ 5524-56-1 ]
  • [ 952-53-4 ]
  • ethyl 3,5-diphenyl-2-(p-tolyl)-2,3-dihydro-1,3,4-oxadiazole-2-carboxylate [ No CAS ]
  • 81
  • [ 5524-56-1 ]
  • (E)-tert-butyl 2-oxo-3-(1-phenylethylidene)indoline-1-carboxylate [ No CAS ]
  • (E)-(+)-tert-butyl 3-(4-ethoxy-3-hydroxy-4-oxo-1-phenyl-3-(p-tolyl) butylidene)-2-oxoindoline-1-carboxylate [ No CAS ]
  • 82
  • [ 5524-56-1 ]
  • [ 98-86-2 ]
  • [ 10272-07-8 ]
  • C27H27NO4 [ No CAS ]
  • 83
  • [ 5524-56-1 ]
  • [ 952-53-4 ]
  • ethyl 3,5-diphenyl-2-(p-tolyl)-2,3-dihydro-1,3,4-oxadiazole-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% General procedure: In a 25 mL schlenk flask with a magnetic stir bar,Followed by adding 1.5mL dichloromethane,N-acyl bisazepines(R1 = Ph, R2 = Ph) (84 mg, 0.40 mmol),And a-keto ester (R3 = Ph, R4 = OEt) (36 mg, 0.2 mmol),The resulting reaction mixture was stirred at -78 C for 15 minutes,It will be 0.5 mL later55 muL (0.3 mmol) of hexamethylphosphoric triamide diluted with dichloromethane at a concentration of 0.6 mol / L,Was added dropwise to the above reaction mixture over 10 minutes,After the addition was completed, the reaction was slowly warmed to room temperature and stirred for 8 hours,After completion of the reaction, the solvent was removed by rotary evaporation,The crude product was purified by silica gel column chromatography (200-300 mesh) to obtain the target compound of oxadiazole with petroleum ether (boiling range 60-90 C):Ethyl acetate in a volume ratio of 10: 1; pure orange oil obtained 63mg,The yield is 85%.
  • 84
  • [ 5524-56-1 ]
  • 4-nitrophenyl 2-[(trimethylsilyl)-methyl] benzoate [ No CAS ]
  • ethyl 1-oxo-3-(p-tolyl)isochromane-3-carboxylate [ No CAS ]
  • 85
  • [ 5524-56-1 ]
  • [ 95-54-5 ]
  • [ 1327154-17-5 ]
  • 86
  • [ 64-17-5 ]
  • [ 7391-28-8 ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
93% With oxygen; In tetrahydrofuran; at 20℃; for 24h;Irradiation; General procedure: alcohols0.6 mmolbenzoylacetonitrile0.4 mmolTHF2 mLwere added to grass tube. The reaction mixture was irradiated byone halogen tungsten lamp (500W) for 24 h accompanied with a fan beingsufficient to allow reaction temperature down to room temperature. After thereaction was completed (monitored by TLC), the reaction liquid was purifiedby chromatography on silica gel (20:1 petroleum ether/EtOAc) to give theproduct 3a-3s.
  • 87
  • [ 5524-56-1 ]
  • [ 106-47-8 ]
  • C17H16ClNO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; In toluene; at 110℃; for 17h;Inert atmosphere; General procedure: To the appropriate alpha-keto ester (9.5 mmol) in toluene (22.5 mL) were added p-toluenesulfonic acid monohydrate (18.2 mg, 0.095 mmol) and 4-chloroaniline (1.40 g, 11.0 mmol) at 21 C. After heating the reaction mixture at 110 C for 1 d using a Dean-Stark apparatus, the reaction mixture was distilled to a volume of 6 mL. Next, at 21 C, the appropriate diamine (1.2 equiv), MTBE (12.4 mL) and AcOH (1.3 mL) were combined with the reaction mixture. After stirring for 1-4 d, the resulting slurry was filtered and rinsed with MTBE (2 × 6 mL). The solid was dried in a vacuum oven at 40 C (with N2 purging) to afford the desired quinoxalin-2-one. No further purification was required unless otherwise stated.
  • 88
  • [ 18292-38-1 ]
  • [ 5524-56-1 ]
  • ethyl (S)-2-hydroxy-4-methyl-2-(p-tolyl)pent-4-enoate [ No CAS ]
  • 89
  • [ 1075-47-4 ]
  • ethyl halide [ No CAS ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
87% With tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide; In water; at 60℃; for 2h;Sealed tube; General procedure: A sealed tube equipped with a magnetic stirring bar is charged with alpha-carbonyl aldehyde 1a (1.0 eq.) and alkyl halide 2a (1.0 eq.) in TBHP (2.0 eq.) along with TBAI (1.0 eq.). The resulting mixture was stirred at 60 C for 2 h. After completion of the reaction (monitored using TLC), 10 mL of saturated Na2S2O3 solution and ethyl acetate (10 mL) were added to the reaction mixture. The organic layer after separation was washed with water (10 mL), dried over anhydrous Na2SO4 and concentrated under reduced pressure. The residue was purified by column chromatography on 100:200 mesh silica gel by using n-hexane:ethyl acetate (95:5) as an eluent to obtain the corresponding alpha-ketoester 3aa.
  • 90
  • [ 5524-56-1 ]
  • ethyl 2-(3-bromo-4-methylphenyl)-2-oxoacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With N-Bromosuccinimide; sulfuric acid; at 0℃; for 1h; A round bottom flask containing ethyl 2-oxo-2-(p-tolyl)acetate (4.26 g, 22.16 mmol) [Oakwood 023031] was cooled to 0 C and treated with sulfuric acid (11.8 mL, 222 mmol) slowly. The reaction mixture was maintainted at 0 C, treated with N-bromosuccinimide (4.14 g, 23.3 mmol) portionwise, and stirred at 0 C for 1 h. A mixture of water (25 mL) and MTBE (25 mL) was cooled to 0 C. The reaction mixture was added slowly to the water/MTBE mixture. The aqueous layer was separated and re-extracted with MTBE. The combined organic layers were washed with 10% Na2S203 and brine, dried over magnesium sulfate, filtered, and concentrated to a light yellow oil. Purification by flash column chromatography using ethyl acetate in hexanes (0% - 20%) gave the desired product (5.71 g, 95.0%) as a light yellow oil. NMR (400 MHz, CDC13) delta 8.22 (d, J = 1.8 Hz, 1H), 7.89 (dd, J = 7.9, 1.8 Hz, 1H), 7.40 (d, J = 7.9 Hz, 1H), 4.48 (q, .7 = 7.1 Hz, 2H), 2.51 (s, 3H), 1.45 (t, J = 7.1 Hz, 3H).
  • 91
  • [ 5524-56-1 ]
  • [ 94-41-7 ]
  • ethyl 2-benzoyl-3-phenyl-1-(p-tolyl)cyclopropane-1-carboxylate [ No CAS ]
  • 92
  • [ 5524-56-1 ]
  • [ 5381-33-9 ]
  • C27H22O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% In the dehydration-deoxidized reaction flask, [(Me3Si)2N]3La(mu-Cl)Li(THF)3 (136 mg, 0.15 mmol) was weighed into the reaction flask under argon atmosphere.Add diethyl phosphite (135 mul, 145 mg, 1.05 mmol),Ethyl p-methylbenzoylcarboxylate (192 mg, 1.00 mmol),After stirring at room temperature for 15 minutes, 2-phenylmethylene-1,3-indandione (117 mg, 0.50 mmol) and 1,2-dichloroethane (0.5 mL) were added sequentially.After mixing, stir at 80 C for 24 hours, stop the reaction with water, and extract three times with ethyl acetate.The extract was dried over anhydrous sodium sulfate, filtered and evaporated.Finally, flash column chromatography on silica gel column (eluent: ethyl acetate: petroleum ether = 1:10)The product was obtained as a pale yellow solid with a yield of 69%.
  • 93
  • [ 14062-19-2 ]
  • [ 5524-56-1 ]
YieldReaction ConditionsOperation in experiment
55% General procedure: Aryl acetate 1a (2.0 mmol, 1.0 equiv.), CuO (0.2 mmol, 0.1equiv.) and aq TBHP (6.0 mmol, 3.0 equiv.) were added to aflask connected to a reflux condenser. The flask was heated at 110 C for 4.5 h and then cooled to room temperature.Pyridine (0.5 mL, 3.0 equiv.) was added and the mixture washeated to 50 C and stirred for 4.0 h. Thereafter, an aqueoussolution of Na2S2O3 (0.5 mol L-1, 10.0 mL) was added, andthe mixture was extracted with EtOAc (×3). The organiclayers were combined, washed with brine, dried overanhydrous Na2SO4, filtered, concentrated and purified byflash column chromatography over silica gel (200-300 mesh) using petroleum ether/EtOAc (25:1) to afford thedesired compound 2a (172.3 mg, 53% yield) as a colourlessoil.
  • 94
  • [ 5524-56-1 ]
  • propyl 2-phenyldiazenecarboxylate [ No CAS ]
  • propyl 2-(2-ethoxy-2-oxo-1-(p-tolyl)ethylidene)-1-phenylhydrazine-1-carboxylate [ No CAS ]
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