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[ CAS No. 1694-31-1 ] {[proInfo.proName]}

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Chemical Structure| 1694-31-1
Chemical Structure| 1694-31-1
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Product Details of [ 1694-31-1 ]

CAS No. :1694-31-1 MDL No. :MFCD00008811
Formula : C8H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JKUYRAMKJLMYLO-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :15538
Synonyms :

Calculated chemistry of [ 1694-31-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.09
TPSA : 43.37 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.16
Solubility : 11.1 mg/ml ; 0.0699 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.64 mg/ml ; 0.0357 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 4.92 mg/ml ; 0.0311 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1694-31-1 ]

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 [ 1694-31-1 ]

* 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.

  • Upstream synthesis route of [ 1694-31-1 ]
  • Downstream synthetic route of [ 1694-31-1 ]

[ 1694-31-1 ] Synthesis Path-Upstream   1~16

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  • [ 1694-31-1 ]
  • [ 5394-63-8 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 22, p. 4854 - 4860
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  • [ 4344-87-0 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 15, p. 6011 - 6019
  • 3
  • [ 1694-31-1 ]
  • [ 95-53-4 ]
  • [ 3913-17-5 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 43, p. 4834 - 4837
  • 4
  • [ 1694-31-1 ]
  • [ 141-97-9 ]
  • [ 86770-31-2 ]
YieldReaction ConditionsOperation in experiment
66.5%
Stage #1: With acetic acid; sodium nitrite In water at 5 - 20℃; for 16.33 h;
Stage #2: at 60 - 85℃; for 2.75 h;
4-ethoxycarbonyl-3,5-dimethylpyrrole-2-carboxylic acid tBu esterA solution of tert-butyl acetoacetate 31.65g (200mmol) in acetic acid 40 mL was cooled on ice bath to 5 °C and a solution of NaN02 14.00g (1 eq.) in water 20mL was injected slowly into the reaction mix with cooling and vigorous stirring, over a 20 min period, so that the internal temperature did not exceed +15 °C . The syringe was washed with water (2 x 3 mL) and the washings also added to the mix. The reaction mix was stirred on melting ice bath to RT in an open flask overnight (16 hours).Separately, in a 3 -necked 1L round bottom flask with a large egg-shaped stirbar and internal thermometer and an addition funnel, anhydrous sodium acetate 20g and ethyl acetoacetate 29.0g (1.1 eq.) were dissolved in acetic acid lOOmL on a 60°C oil bath. With vigorous stirring, Zn dust lOg (Aldrich, < 10 μπι) was then added followed by dropwise addition of the nitrosated mixture (from tBu acetoacetate and sodium nitrite). This addition was carried out over a 45 min period, while an additional Zn dust 40g was simultaneously added to the mix in approx 5 g portions few minutes apart. Each Zn addition was accompanied by a temperature spike, the internal temperature in the flask was kept below +85 °C. (The bath temperature was 60 °C and the internal temperature in the flask was controlled by the rate of addition of Zn dust and the nitrosation mix. The total quantity of used Zn dust was 50g). At the end, the addition funnel was washed with additional acetic acid (3 x 10 mL) and this was added to the mix and continued for 1 more hour at 60C. The resulting foamy reaction mixture was finally diluted by addition of water, lOOmL, and the mixture was stirred for one more hour at 60C. The reaction mix was then poured into a large beaker, diluted with water 0.5L, some crushed ice was added (total mix volume was 1.5L) and the slurry was placed on ice bath and stirred for 1 hour. The precipitate was collected by filtration, washed thoroughly with water and dried by suction. The obtained crude product was dissolved in a 1:1 mix of ethanol+ethyl acetate (0.5L) with gentle heating, the solution was filtered from the leftover Zn dust (Zn washed with EtOAc on Buchner) and the filtrates were evaporated to dryness. The solid residue was suspended in acetonitrile 60mL and the slurry was placed into a freezer (-20 °C) overnight. The precipitate was collected by filtration, washed with cold acetonitrile, dried by suction and on highvac. Y=35.55g (66.5percent) of a white sugar-like crystalline solid. 1H-NMR(CDC13, 400MHz): 8.93 (br s, 1H), 4.29 (q, 7.1Hz, 2H), 2.53(s, 3H), 2.50(s, 3H), 1.57(s, 9H), 1.36(t, 7.1Hz, 3H)
63.6%
Stage #1: With acetic acid; sodium nitrite In water at 0 - 30℃; Industry scale
Stage #2: With zinc In water at 25 - 70℃;
Step (i): Preparation of 3,5-dimethyI-lH-pyrrole-2,4-dicarboxylic acid 2-tertiary butyl ester 4-ethyl ester (II)Into a 10-L four necked round-bottomed flask equipped with a mechanical stirrer, a thermometer pocket and an air condenser, were charged tertiary butyl acetoacetate (1.0 Kg; 6.3 mole) and acetic acid (3.0 Lt). The solution was cooled to 0-5° C and a previously dissolved solution of sodium nitrite (0.436 Kg; 6.3 mole) in 640 mL DM water into an addition funnel and added to the flask at a rate that the temperature does not exceed 5° C. After the addition, the solution was maintained for 90 minutes at 0-5° C and slowly brought the reaction mixture to room temperature (25-30° C) over a period of 4 hours. At this temperature, ethyl acetoacetate (0.824 Kg; 6.3 mole) was charged at once followed by Zinc powder (0.94 Kg; 14.4 mole) in ten equal lots below 70° C. After addition of zinc powder, the reaction mixture was maintained for 1-2 hours at 65-70° C. The resulting solution was cooled to 60° C and quenched in a carboy containing 25.0 Lt DM water under stirring. The product was extracted with ethyl acetate and separated using separating funnel. The organic layer was then clarified by treating the product solution with activated charcoal followed by filtration through hyflow. The solvent was then recovered by distillation under diminished pressure and the traces were removed by the addition of methanol (500 ml) to the distillation flask and continued distillation under diminished pressure. The resulting product was triturated in 95percent aqueous methanol (1.5 L) at 0-5° C for 2 hours to get a crystalline product of formula-II. Dry Weight: 1.075 Kg Yield: 63.6percent HPLC Purity: >99.5percent
63%
Stage #1: at 10 - 25℃; for 3.5 h;
Stage #2: at 75℃; for 2 h;
2 g (25 mmol) of t-butyl acetoacetate was added to 4 mL of acetic acid.The temperature of the ice bath was lowered to 10 ° C, and an aqueous solution of sodium nitrite (3 M, 4.2 mL) was slowly added dropwise. The temperature of the addition process did not exceed 15 ° C.The temperature was raised to 25 ° C, the reaction was carried out for 3.5 hours, and the ice bath was cooled.2.88 g (25 mmol) of ethyl acetoacetate was added, 1.6 g (25 mmol) of zinc powder was slowly added, and the temperature was raised to 75 ° C.After heating for 2 h, the reaction was terminated by TLC, the reaction was stopped, poured into water, suction filtered, and dried.A yellow solid was obtained in 2.13 g, yield 63percent.
Reference: [1] Patent: WO2011/119777, 2011, A2, . Location in patent: Page/Page column 31
[2] Patent: WO2009/157011, 2009, A1, . Location in patent: Page/Page column 27
[3] Patent: CN108191835, 2018, A, . Location in patent: Paragraph 0024-0025
[4] Journal of the American Chemical Society, [5] Journal of the American Chemical Society, 2009, vol. 131, p. 8578 - 8586
  • 5
  • [ 1694-31-1 ]
  • [ 86770-31-2 ]
Reference: [1] Chemische Berichte, 1954, vol. 87, p. 1163,1166
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 7, p. 1116 - 1119
[3] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 10, p. 3062 - 3065
[4] Medicinal Chemistry Research, 2013, vol. 22, # 4, p. 1723 - 1729
[5] Organic and Biomolecular Chemistry, 2016, vol. 14, # 21, p. 4829 - 4841
[6] Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences, 2018, vol. 1092, p. 515 - 523
  • 6
  • [ 1694-31-1 ]
  • [ 74-88-4 ]
  • [ 39149-80-9 ]
Reference: [1] Tetrahedron Letters, 1972, p. 4067 - 4070
  • 7
  • [ 1694-31-1 ]
  • [ 108-12-3 ]
  • [ 3002-23-1 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 50, p. 12324 - 12342
  • 8
  • [ 1694-31-1 ]
  • [ 870-46-2 ]
Reference: [1] Patent: WO2013/67646, 2013, A1, . Location in patent: Page/Page column 00370
  • 9
  • [ 51-67-2 ]
  • [ 1694-31-1 ]
  • [ 1202-66-0 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 11, p. 1526 - 1539
  • 10
  • [ 1694-31-1 ]
  • [ 82578-45-8 ]
YieldReaction ConditionsOperation in experiment
80.3% With Rhizopus arrhizus In ethanol; water at 24 - 25℃; for 72 h; Microbiological reaction; Enzymatic reaction General procedure: The laboratory scale-up bioreduction of ketones 1–7 was carried out as follows. After 72h of fermentation, R. arrhizus mycelia were separated from the culture broth. The 10percent wet mycelia were put in a 1.5L sterilized fresh culture medium as working volume in 5L Erlenmeyer flask under aseptic conditions and incubated at room temperature for 72h under static conditions. After the growth of the fungus, the substrate (1g) in ethanol was added directly to the medium and then incubated at room temperature on a rotary shaker (100rpm) for 8days. At the end of the incubation period, the mycelia were separated by filtration. Mycelia was washed with water and then the combined aqueous medium was extracted with chloroform. The chloroform extract washed with water and dried over Na2SO4. After removal of the solvent under reduced pressure, the product alcohol was isolated, purified, and characterized as described earlier. The absolute configuration was determined by the sign of the specific rotation and comparison with the literature data. Isolated yield: 0.81g, [α]D26=+28.6 (c 0.483, CHCl3) >99percent ee {lit.2f=+32.3 (c 1.03, CHCl3), 99.0percent ee}; 1H NMR (CDCl3, 200MHz): δ 1.25 (d, 3H, CH3), 1.48 (s, 9H, CH3), 2.27–2.49 (m, 2H, CH2), 3.09 (s, 1H, OH),, 4.08–4.22 (m, 1H, CHOH); 13C NMR (CDCl3, 200MHz, ppm): 22.21, 27.93, 43.79, 64.18, 80.94, 172.15; methoxyl resonances of MTPA ester, 1H NMR: δ 3.55 [major, (S)-isomer]
97 % ee With D-Glucose In water at 30℃; for 2.73333 h; Flow reactor; Enzymatic reaction General procedure: A solution of 5 g of glucose in 100 mL of distilled water was prepared and the β-ketoester [ethyl 3-oxohexanoate (1) or tert-butyl 3-oxobutanoate (2)] were added to the solution (0.025 mol L-1 or 4 g L-1). The starting mixture was stirred for 5 min while the instrument Asia Flow Reactor was equipped with Omnifit column (volume: 12.3 mL) containing the immobilized cells from Kluyveromyces marxianus [for the bioreduction of ethyl 3-oxohexanoate (1)] and Rhodotorula rubra [for the bioreduction of tert-butyl 3-oxobutanoate (2)]. The temperature (30 °C) was selected on the flow reactor and for each flow tested (0.2 mL min‑1, 0.1 mL min-1 and 0.075 mL min-1), first only the pure solvent (glucose 5percent) was pumped through the system. At this point, the reaction mixture [ethyl 3-oxohexanoate (1) ortert‑butyl 3-oxobutanoate (2)] was pumped through the system and aliquots were collected in different times depending on the flow rate tested (0.2 mL min-1 = 62 min; 0.1 mL min‑1 = 123 min; 0.075 mL min-1 = 164 min). The reaction mixture was extracted with ethyl acetate. The organic phase was dried (anhydrous Na2SO4), filtered, and concentrated under vacuum. Products were analyzed by (chiral) gas chromatography (GC).
Reference: [1] RSC Advances, 2016, vol. 6, # 34, p. 28447 - 28450
[2] Tetrahedron Letters, 2006, vol. 47, # 27, p. 4619 - 4622
[3] Tetrahedron Asymmetry, 2008, vol. 19, # 19, p. 2272 - 2275
[4] Tetrahedron: Asymmetry, 2016, vol. 27, # 4-5, p. 188 - 192
[5] Tetrahedron Asymmetry, 1997, vol. 8, # 7, p. 1049 - 1054
[6] Tetrahedron Asymmetry, 2004, vol. 15, # 21, p. 3397 - 3400
[7] Chemistry - A European Journal, 2010, vol. 16, # 2, p. 577 - 587
[8] Helvetica Chimica Acta, 1982, vol. 65, # 2, p. 495 - 503
[9] Tetrahedron Letters, 2009, vol. 50, # 34, p. 4934 - 4936
[10] Bulletin of the Chemical Society of Japan, 1994, vol. 67, # 12, p. 3314 - 3319
[11] Journal of the American Chemical Society, 1995, vol. 117, # 15, p. 4423 - 4424
[12] Tetrahedron Letters, 1996, vol. 37, # 10, p. 1699 - 1702
[13] Journal of Organic Chemistry, 1998, vol. 63, # 24, p. 8957 - 8964
[14] Journal of Organic Chemistry, 2006, vol. 71, # 7, p. 2874 - 2877
[15] Tetrahedron Letters, 1992, vol. 33, # 18, p. 2477 - 2480
[16] Advanced Synthesis and Catalysis, 2008, vol. 350, # 14-15, p. 2322 - 2328
[17] Advanced Synthesis and Catalysis, 2009, vol. 351, # 16, p. 2553 - 2557
[18] Tetrahedron Letters, 2009, vol. 50, # 50, p. 7079 - 7081
[19] Synthetic Communications, 2013, vol. 43, # 12, p. 1611 - 1618
[20] Journal of the Brazilian Chemical Society, 2015, vol. 26, # 3, p. 550 - 554
[21] Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8055 - 8064
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  • [ 82578-45-8 ]
  • [ 110171-06-7 ]
YieldReaction ConditionsOperation in experiment
84 % ee With hydrogen; acetic acid In tetrahydrofuran at 100℃; for 20 h; Autoclave General procedure: Nickel powders (5 μm) purchased from Aldrich were directly subjected to chiral modification without any pretreatment, such as hydrogen activation. The chiral modification was performed under the conditions optimized previously for this type of catalyst.26 Thus, the non-activated nickel powders (0.5 g) were immersed in an aqueous solution (50 cm3) of (R,R)-tartaric acid (0.5g) and NaBr (2.0 g) at 100 °C, the pH of which was pre-adjusted to 3.2 with an aqueous 1M NaOH solution. NaBr was added to the modification solution to block the non-enantiodifferentiating sites of tartaric acid/Ni catalyst, thus preventing the generation of racemic products.39 After immersion for 1 h, the modification solution was removed by decantation and the catalyst was successively washed once with deionized water (10 cm3), twice with methanol (25 cm3), and twice with tetrahydrofuran (THF) (10 cm3). The modified catalyst was added to a mixture of alkyl acetoacetate (43 mmol for methyl ester and 21.5 mmol for other esters), acetic acid (0.1g), and THF (10 cm3) placed in an autoclave equipped with a magnetically coupled mechanical stirrer. The hydrogenation was run for 20h at 100 or 110 °C and at a hydrogen pressure of 9MPa. The hydrogenation product, a mixture of alkyl (R)- and (S)-3-hydroxybutyrates, was isolated from the reaction mixture by distillation. The conversion was determined by gas-liquid chromatography (GLC) on a GL Science model GC-4000 equipped with a CP Chirasil DEX-CB capillary column (0.25 mm × 25 m) at 90 °C, while the enantioselectivity was determined by chiral GLC after acetylation of the reaction product using acetyl chloride and pyridine. A portion of the acetylated sample was subjected to the chiral GLC analysis on a CP Chirasil DEX-CB column (0.25 mm × 25 m) operated at 90 °C. The ee value was calculated from the peak integration of the corresponding enantiomer peaks. The reproducibility of the ee value was found to be within ±2percent.
89.2 % ee With hydrogen In isopropyl alcohol at 50℃; for 10 h; Autoclave; Glovebox General procedure: As a typical run for asymmetric hydrogenation of β-keto esters, 0.026 g Ru/5-BINAPPOPs-1 catalyst, 0.20 g methyl acetoacetate, and 2 mL of isopropanol (ipro) were added to a 30-mL autoclave in a glove box. After the reactor was purged with H2 four times, its pressure was finally adjusted to the desired value, heated from room temperature to the reaction temperature of 50 °C, and stirred for 10 h. The catalyst was separated by centrifugation, and the product was analysed using gas chromatography (GC; Agilent 7890B gas chromatograph equipped with a flame ionization detector and a Cyclosil-B capillary column).
Reference: [1] Patent: US2004/192543, 2004, A1, . Location in patent: Page/Page column 9
[2] Journal of the Chemical Society, Chemical Communications, 1983, # 10, p. 599 - 600
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 6, p. 1826 - 1828
[4] Tetrahedron Letters, 1998, vol. 39, # 25, p. 4441 - 4444
[5] European Journal of Organic Chemistry, 2001, # 2, p. 275 - 291
[6] Tetrahedron Asymmetry, 1999, vol. 10, # 21, p. 4083 - 4086
[7] Angewandte Chemie - International Edition, 2003, vol. 42, # 48, p. 6000 - 6003
[8] Journal of Organic Chemistry, 2004, vol. 69, # 22, p. 7577 - 7581
[9] Chemical Communications, 2004, # 20, p. 2284 - 2285
[10] Advanced Synthesis and Catalysis, 2006, vol. 348, # 15, p. 2172 - 2182
[11] Advanced Synthesis and Catalysis, 2003, vol. 345, # 1-2, p. 67 - 77
[12] Advanced Synthesis and Catalysis, 2008, vol. 350, # 14-15, p. 2322 - 2328
[13] Tetrahedron Letters, 2009, vol. 50, # 50, p. 7079 - 7081
[14] Synthetic Communications, 2013, vol. 43, # 12, p. 1611 - 1618
[15] Tetrahedron Asymmetry, 2014, vol. 25, # 24, p. 1630 - 1633
[16] Chinese Journal of Catalysis, 2017, vol. 38, # 5, p. 890 - 897
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  • [ 124752-23-4 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 3, p. 513 - 516
  • 13
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  • [ 1113-21-9 ]
  • [ 6809-52-5 ]
Reference: [1] Patent: WO2012/31028, 2012, A2, . Location in patent: Page/Page column 39-40
[2] Patent: WO2013/130654, 2013, A1, . Location in patent: Paragraph 0282; 0283
[3] Patent: WO2014/107686, 2014, A1, . Location in patent: Paragraph 0307
[4] Patent: WO2014/163643, 2014, A1, . Location in patent: Paragraph 0295
[5] Patent: US2015/133431, 2015, A1, . Location in patent: Paragraph 0356; 0357
  • 14
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  • [ 590424-04-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 19, p. 4380 - 4384
[2] Journal of Organic Chemistry, 2003, vol. 68, # 16, p. 6447 - 6450
[3] Patent: CN106588888, 2017, A,
  • 15
  • [ 1694-31-1 ]
  • [ 591-18-4 ]
  • [ 197792-52-2 ]
YieldReaction ConditionsOperation in experiment
84% With 2-Picolinic acid; copper(l) iodide; caesium carbonate In 1,4-dioxane at 70℃; Inert atmosphere General procedure: General procedure for the synthesis of α-arylacetic acid tert-butyl esters: A Schlenk tube was charged with aryl iodide (1.0mmol), CuI (9.5mg, 0.05mmol), 2-picolinic acid (12mg, 0.10mmol), and cesium carbonate (978mg, 3.0mmol). The tube was evacuated and backfilled with argon three times before tert-butyl acetoacetate (2.0mmol) and 2mL of 1,4-dioxane was added. The tube was immersed in an oil bath, and the reaction mixture was stirred at the indicated temperatures for 33–48h. The cooled mixture was partitioned between ethyl acetate and saturated NH4Cl, the organic layer was washed with brine, dried over Na2SO4, and concentrated in vacuo. The residue was purified by column chromatography on silica gel (eluting with PE/EA=20:1 to 3:1) to provide the desired α-arylacetic acid tert-butyl esters.
Reference: [1] Tetrahedron, 2014, vol. 70, # 20, p. 3327 - 3332
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  • [ 830346-47-9 ]
YieldReaction ConditionsOperation in experiment
63%
Stage #1: for 4 h; Heating / reflux
Stage #2: With toluene-4-sulfonic acid In water; toluene for 1 h; Heating / reflux
(2-Fluoro-6-trifluoromethyl-benzyl)-urea (2.568 g, 10.9 mmol) in toluene (125 niL) was heated briefly to reflux under a Dean-Stark trap. T-butyl acetoacetate (5.0 g) was added and the mixture heated to reflux for 4 hrs. p-Toluenesulfonic acid monohydrate (2.82 g, 14.8 mmol) was added and the reflux was continued for one additional hour. Toluene was displaced with i-PrOH and the volume of the solution was reduced to approximately 30 mL. The solution was stirred overnight at room temp. The crystalline product was filtered and washed with a few mL of i-PrOH to provide 2.01 g (63percent yield) of l-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-lH-pyrimidine-2,4-dione. LCMS (ESI) m/z 303.0 (MH+)
Reference: [1] Patent: WO2009/62087, 2009, A1, . Location in patent: Page/Page column 8
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