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Chemical Structure| 51998-05-1
Chemical Structure| 51998-05-1
Structure of 51998-05-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51998-05-1 ]

CAS No. :51998-05-1 MDL No. :MFCD09901270
Formula : C6H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 127.14 Pubchem ID :-
Synonyms :

Safety of [ 51998-05-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P210-P233-P240-P241-P242-P243-P264-P270-P280-P301+P310-P303+P361+P353-P330-P370+P378-P403+P235-P405-P501 UN#:2206
Hazard Statements:H302-H312-H315-H319-H332-H335-H334-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51998-05-1 ]

* 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 [ 51998-05-1 ]

[ 51998-05-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 75-44-5 ]
  • C4H7CH2NHSi(CH3)3O [ No CAS ]
  • [ 51998-05-1 ]
YieldReaction ConditionsOperation in experiment
55% In toluene at 5 - 15℃; for 1h;
  • 2
  • [ 75-44-5 ]
  • C11H27NOSi2 [ No CAS ]
  • [ 51998-05-1 ]
YieldReaction ConditionsOperation in experiment
55% In toluene at 5 - 15℃; for 1h;
  • 3
  • [ 4795-29-3 ]
  • [ 51998-05-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 98 percent / H2SO4 / 0.5 h / 160 °C 2: 55 percent / toluene / 1 h / 5 - 15 °C
Multi-step reaction with 2 steps 1: 88 percent / H2SO4 / 1 h / 160 °C 2: 55 percent / toluene / 1 h / 5 - 15 °C
  • 4
  • [ 4795-29-3 ]
  • [ 24424-99-5 ]
  • [ 51998-05-1 ]
YieldReaction ConditionsOperation in experiment
With dmap In dichloromethane for 0.166667h; 40 Example 040: Example 040: Synthesis of 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(tetrahydrofuran-2-ylmethyl)urea (Production method example of reaction formula A) A compound, di-tert-butyl dicarbonate (210 mg), was dissolved in methylene chloride (2 ml). Thereafter, 4-dimethylaminopyridine (117 mg) and tetrahydrofurfurylamine (99.1 μl) were added to the solution, and the obtained mixture was stirred for 10 minutes to generate a tetrahydrofurfuryl isocyanate solution. 7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylamine (the compound obtained in Reference Example 8; 145 mg) was suspended in tetrahydrofuran (4 ml), and thereafter, hexamethyldisilane lithium salts (1.2 M tetrahydrofuran solution, 1.0 ml) was added thereto, followed by stirring the mixture. Thereafter, the aforementioned tetrahydrofurfuryl isocyanate solution was added to the reaction solution, and the mixture was then stirred for 10 minutes. Thereafter, N,N-dimethylethylenediamine (120 μl) was added thereto, and the obtained mixture was further stirred for 10 minutes. Thereafter, the reaction solution was diluted with methylene chloride (6 ml). The diluted solution was washed with 4 M hydrochloric acid and an aqueous 5% potassium carbonate solution, and the organic layer was concentrated under a reduced pressure. The residue was purified by gel filtration column chromatography (Sephadex LH-20; 2.1 Φ x 110 cm; eluted with methanol) to obtain the captioned compound (59 mg).
  • 5
  • [ 51998-05-1 ]
  • 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(tetrahydrofuran-2-ylmethyl)urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylamine In tetrahydrofuran Stage #2: (2RS)-2-(isocyanatomethyl)tetrahydrofuran In tetrahydrofuran; dichloromethane for 0.166667h; Stage #3: With N,N-dimethylethylenediamine In tetrahydrofuran; dichloromethane for 0.166667h; 40 A compound, di-tert-butyl dicarbonate (210 mg), was dissolved in methylene chloride (2 ml). Thereafter, 4-dimethylaminopyridine (117 mg) and tetrahydrofurfurylamine (99.1 µl) were added to the solution, and the obtained mixture was stirred for 10 minutes to generate a tetrahydrofurfuryl isocyanate solution. 7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylamine (the compound obtained in Reference Example 8; 145 mg) was suspended in tetrahydrofuran (4 ml), and thereafter, hexamethyldisilane lithium salts (1.2 M tetrahydrofuran solution, 1.0 ml) was added thereto, followed by stirring the mixture. Thereafter, the aforementioned tetrahydrofurfuryl isocyanate solution was added to the reaction solution, and the mixture was then stirred for 10 minutes. Thereafter, N,N-dimethylethylenediamine (120 µl) was added thereto, and the obtained mixture was further stirred for 10 minutes. Thereafter, the reaction solution was diluted with methylene chloride (6 ml). The diluted solution was washed with 4 M hydrochloric acid and an aqueous 5% potassium carbonate solution, and the organic layer was concentrated under a reduced pressure. The residue was purified by gel filtration column chromatography (Sephadex LH-20; 2.1 Φ x 110 cm; eluted with methanol) to obtain the captioned compound (59 mg).
  • 6
  • cis-N-{5-[4-(trifluoromethyl)phenyl]piperidin-3-yl}benzenecarboxamide [ No CAS ]
  • [ 51998-05-1 ]
  • cis-3-[(phenylcarbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With triethylamine In tetrahydrofuran at 20℃; 142 80 mg (0.23 mmol) of ethyl-N-{5-[4-(trifluoromethyl)phenyl]piperidin-3-yl}benzamide were initially charged in 2 ml of THF, and 29 mg (0.23 mmol) of 2-(isocyanatomethyl)tetrahydrofuran and 35 μl (0.25 mmol) of triethylamine were added. The mixture was stirred at RT overnight. The reaction mixture was then purified by preparative HPLC (Reprosil C18, water/acetonitrile gradient). Yield: 88 mg (81% of theory)LC-MS (Method 1B): Rt=2.34 min; m/z=476 [M+H]+;1H-NMR (400 MHz, DMSO-d6): δ=8.39 (d, 1H), 7.85 (d, 2H), 7.72 (d, 2H), 7.59-7.44 (m, 5H), 6.72 (q, 1H), 4.20 (d, 1H), 4.11 (d, 1H), 3.96 (br. s., 1H), 3.90-3.81 (m, 1H), 3.79-3.70 (m, 1H), 3.60 (q, 1H), 3.19-3.00 (m, 2H), 2.93-2.83 (m, 1H), 2.79-2.69 (m, 1H), 2.63 (t, 1H), 2.12 (d, 1H), 1.91-1.69 (m, 4H), 1.62-1.48 (m, 1H).
  • 7
  • C22H26FN5O [ No CAS ]
  • [ 51998-05-1 ]
  • C28H35FN6O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% In acetonitrile at 20℃; Compound (Bl) General procedure: : 2-(isocyanatomethyl)tetrahydrofuran (120 mg, 0.95 mmol) was added to a solution of intermediate (G45) (250 mg, 0.6 mmol) in CH3CN (5 mL). The reaction mixture was stirred at RT overnight. The reaction mixture was evaporated and the residue was purified by re-crystallization from EtOAc/hexane to give 270 mg (87%) of compound (Bl).
  • 8
  • C24H29FN6O [ No CAS ]
  • [ 51998-05-1 ]
  • C30H39N7O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
22% In tetrahydrofuran at 20℃; for 6h; Compound (B10) General procedure: : 2-(isocyanatomethyl)tetrahydrofuran (84 mg, 0.66 mmol) was added to a solution of intermediate (G47) (0.250 g, 0.60 mmol) in dry THF (25 mL). The reaction mixture was stirred at RT for 6 hours. The mixture was poured into water and extracted with EtOAc. The organic layer was separated, washed with water, dried over sodium sulfate and evaporated till dryness. The residue was purified by HPLC to give (22%) compound (B10).
  • 9
  • C22H27N5O [ No CAS ]
  • [ 51998-05-1 ]
  • C28H36N6O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% In acetonitrile at 20℃; Compound (B5) General procedure: : 2-(isocyanatomethyl)tetrahydrofuran (52 mg, 0.41 mmol) was added to a mixture of intermediate (G54) (150 mg, 0.41 mmol) in CCN (1 mL). The reaction mixture was stirred at RT overnight. The reaction mixture was evaporated and the residue was purified by column chromatography (silica gel, DCM/EtOAc (8/1)). The pure fractions were collected and the solvent was evaporated to give 43 mg (32%) of compound (B5).
  • 10
  • (6RS)-6-(aminomethyl)-3-(phenylamino)-2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-indol-4-one [ No CAS ]
  • [ 51998-05-1 ]
  • 1-[(6RS)-4-oxo-3-(phenylamino)-2-(pyridin-4-yl)-4,5,6,7-tetrahydro-1H-indol-6-yl]methyl-3-(2RS)-(tetrahydrofuran-2-ylmethyl)urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With pyridine at 18 - 23℃; for 16h; 57 Exampe 57 1-[(6RS)-4-oxo-3-(phenylamino)-2-(pyridin-4-yl)-4,5,6,7-tetrahydro-1H-indol-6-yl]methyl-3-(2RS)-(tetrahydrofuran-2-ylmethyl)urea A mixture of (6RS)6(amnomethy ,5,6,7tetrahydro4Hndo4one (36; 30 mg, 90 pmo), (2RS)2socyanatomethy)tetrahydrofuran (21 pL, 181 pmo) n pyddne(1 mL) was sbrred at RT for 16 h. The mbcture was concentrated and purified by preparahve TLC(MeOH:DCM) to give the tftNe compound (28 mg, 61%).1H NMR (400 MHz, DMSOd6) ö ppm 1.48 (1H), 1.741.90 (3H), 2.162.33 (3H), 2.59 (1H), 2.92 (1H), 2.963.19 (4H), 3.61 (1H), 3.723.83 (2H), 5.91 (1H), 6.15 (1H), 6.57 (2H), 6.63 (1H), 7.04 (2H), 7.44 (1 H), 7.46 (2H), 8.41 (2H), 11.93 (1 H)
  • 11
  • [ 1315544-87-6 ]
  • [ 51998-05-1 ]
  • 4-methyl-5-((tetrahydrofuran-2-yl)methyl)-2-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridine-3,6(5H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With chloro(1,5-cyclooctadiene)(pentamethylcyclopentadiene)ruthenium(II) In 1,2-dichloro-ethane at 20 - 60℃; for 1.25h; Inert atmosphere;
  • 12
  • 5,5'-sulfonylbis(1H-indene-1,3(2H)-dione) [ No CAS ]
  • [ 51998-05-1 ]
  • 5-[(1,3-dioxo-2-[(oxolan-2-yl)methyl]carbamoyl}-2,3-dihydro-1H-inden-5-yl)sulfonyl]-1,3-dioxo-N-[(oxolan-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide bisammonium salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
25% Stage #1: 5,5'-sulfonylbis(1H-indene-1,3(2H)-dione) With triethylamine In N,N-dimethyl-formamide for 0.0833333h; Cooling with acetone-dry ice; Stage #2: (2RS)-2-(isocyanatomethyl)tetrahydrofuran In N,N-dimethyl-formamide for 18h; Cooling with acetone-dry ice; Stage #3: With ammonium hydroxide In lithium hydroxide monohydrate; acetonitrile 89 EXAMPLE 33 - Synthesis of 5,5'-sulphonylbis(1,3-dioxo-indan-2-carboxylic acid (2- phenylethyl)-amide) [0401] A suspension of 5,5'-sulfonylbis(1 H-indene-1,3(2H)-dione) (EXAMPLE 12, 300 mg, 0.85 mmol) in DMF 7.0 ml was sonicated for 5 min for complete solution formation. The solution was stirred for 5 minutes in a dry ice acetone bath and then Et3N (413.0 pl, 2.96 mmol, 3.5 equiv) was added. After and additional 5 minutes phenethyl isocyanate (351 pl, 2.54 mmol, 3.0 equiv) was added dropwise over the course of 30 sec. After 5 min the dry ice acetone bath was removed and contents stirred for 18 hours. Once LCMS confirmed the reaction to be complete the reaction vessel was placed in a ice water bath. Then 2N HC1 15.0 ml was added and a solid fell from solution. Stirring was maintained for a 30 min and then filtered. The solid was washed with 25 ml of 2N HCI and 25 ml of Et2O and then air dried overnight. The solid was then added to an excess of 1 N NaOH (basic solution according to pH) and 10 ml of CHCI3 and sonicated for 10 min. The resulting suspension was filtered and air dried overnight. The following day 200 mg of the dried material was placed on a Soxhlet extractor using 1 :1 DCM/CHCI3 to wash for 24 hours. There was obtained 166 mg of a dark colored solid corresponding to a 45% yield of the bis sodium salt of the title compound.. LCMS (ESI+): Rf=6.47, (M-H)+ =649.17, HRMS (ESI-): calculated for C36H27N2O8S m/z [M-H]': 647.149360, observed 647.151684; 1H NMR: δ = 8.47 (br t, J=5.6 Hz, 2H), 8.07 (d, 2H), 7.66 (s, 2H), 7.48 (d, 2H), 7.10-7.37 (m, 10H), 3.40-3.46 (m, 4H), 2.64-2.83 (t, 4H).
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