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CAS No. : | 20877-81-0 | MDL No. : | MFCD00797331 |
Formula : | C9H7NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KJBDXWPWJNDBOS-UHFFFAOYSA-N |
M.W : | 177.16 | Pubchem ID : | 10487522 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.07 |
TPSA : | 63.07 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.4 cm/s |
Log Po/w (iLOGP) : | 1.28 |
Log Po/w (XLOGP3) : | 1.38 |
Log Po/w (WLOGP) : | 0.79 |
Log Po/w (MLOGP) : | 0.92 |
Log Po/w (SILICOS-IT) : | 2.52 |
Consensus Log Po/w : | 1.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.38 |
Solubility : | 0.744 mg/ml ; 0.0042 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.31 |
Solubility : | 0.872 mg/ml ; 0.00492 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.53 |
Solubility : | 0.0522 mg/ml ; 0.000294 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.63 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P312-P304+P340-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H315-H319-H335-H302-H332 | Packing Group: | |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With sodium hydroxide In toluene for 1h; | |
90% | With sodium hydroxide In water | |
75.4% | With sodium carbonate In water; toluene for 8h; |
With sodium hydroxide In toluene at 0℃; for 1h; Yield given; | ||
In 1,4-dioxane at 20℃; for 1h; | ||
In tetrahydrofuran; toluene at 20℃; for 24h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With pyridine hydrochloride In pyridine for 6h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; nitric acid | ||
With nitric acid In conc. H2 SO4; concentrated H2 SO4; water | VII.B B. B. Preparation of 5-methyl-6-nitro-4H-3,1-benzoxazin-2,4-dione To a solution of 5-methyl-4H-3,1-benzoxazin-2,4-dione (20 g, 113 mmol) in 150 mL of concentrated H2 SO4, cooled to -15° C., was added 7.83 g of 90% w/w HNO3 (in 30 mL of conc. H2 SO4) dropwise at such a rate to keep the internal temperature below 5° C. After the addition was complete, the reaction was stirred at 0° C. for an additional 20 minutes then quenched by pouring the reaction mixture over crushed ice. Following further dilution with water, the resulting precipitate was filtered, washed with water, resuspended in water then filtered and washed again with water affording 15.1 g (60%) of 5-methyl-6-nitro-4H-3,1-benzoxazin-2,4-dione, after drying: Anal. Calc'd. for C9 H6 N2 O5: C, 48.66; H, 2.72; N, 12.61. Found: C, 48.19; H, 2.54; N, 12.51. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With sodium hydride In N,N-dimethyl-formamide at 20℃; for 18h; Inert atmosphere; | |
With sodium hydride In N,N-dimethyl-formamide at 20℃; for 5h; | ||
Stage #1: 5-methyl-2H-3,1-benzoxazin-2,4(1H)-dione With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.5h; Stage #2: iodomethane In N,N-dimethyl-d<SUB>6</SUB>-formamide at 0℃; | 4.1.1. Synthetic procedure for 2 General procedure: To a solution of different 2-aminobenzoic acid (5.0 mmol) in 20 mLanhydrous tetrahydrofuran (THF) was added triphosgene (BTC, 0.445 g,1.67 mmol) in batches. The reaction mixture was stirred at room temperaturefor 6 h and then poured into ice water. The resulting solid werefiltrated to obtain compounds 1, which were dissolved in 10 mL ofanhydrous N,N-dimethyl formamide (DMF), and then sodium hydride(NaH, 0.096 g, 4.0 mmol) was added in batches at 0. The reactionmixture was stirred at 0 for 30 min, and then methyl iodide (CH3I,0.469 g, 3.3 mmol) was added dropwise. The reaction was detected byTLC. After completion, the reaction mixture was poured into the icewater. The resulting solid were filtrated to obtain compounds 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With triphenylphosphine; diethylazodicarboxylate In dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | In 1,4-dioxane;Reflux; | To the solution of <strong>[4389-50-8]2-amino-6-methylbenzoic acid</strong> (876 mg, 5.8 mmol) dissolved in 1,4-dioxane (10 ml), triphosgene (570 mg, 1.9 mmol) was added, and the solution was refluxed for 2 hours. Then, the solution was cooled on ice. The solid was washed with hexane and was under vacuum drying to obtain a pure compound of 880 mg (85%) as a brown solid. 1H NMR (300 MHz, CDCl3) delta 9.02 (brs, 1H), 7.56 (t, J=7.8 Hz, 1H), 7.12 (d, J=7.7 Hz, 1H), 6.94 (d, J=8.1 Hz, 1H), 2.77 (s, 3H). |
85% | In 1,4-dioxane; for 2h;Reflux; | Triphosgene (570 mg, 1.9 mmol) was added to a <strong>[4389-50-8]2-amino-6-methylbenzoic acid</strong> (876 mg, 5.8 mmol) solution dissolved in 1,4-dioxane (10 mL) and the solution was refluxed for 2 hours. The solution was then cooled on ice. The solid was washed with hexane and dried in vacuo to give 880 mg (85%) of the pure compound as a brown solid. |
72% | With triethylamine; In tetrahydrofuran; at 20℃; | Intermediate 2: 5-Methyl-2,4-dihydro- -3,l-benzoxazine-2,4-dione To a suspension of <strong>[4389-50-8]2-amino-6-methyl-benzoic acid</strong> (250 g, 1652 mmol) and triethylamine (346 mL, 2480 mmol) in THF (2000 mL) was added triphosgene (172 g, 578 mmol), the resulting solution was stirred at room temperature overnight, quenched with water (1000 mL) and extracted with ethyl acetate (1000 mL X 3). The organic layer was combined and concentrated. The residue was washed with methanol (50 mL X 3) to give 5-methyl-2,4- dihydro-lH-3,l-benzoxazine-2,4-dione (210 g, 72% yield) as a yellow solid: 1H NMR (400 MHz, DMSO-d6) delta 11.56 (br, 1H), 7.55-7.51 (m, 1H), 7.04-7.01 (m, 1H), 6.95 (d, J = 8.4 Hz, 1H), 2.57 (s, 3H); ES-LCMS m/z 178 (M+H). |
In tetrahydrofuran; at 45 - 50℃; for 3h; | 2-Amino-6-methylbenzoic acid (100.0 mg, 0.66 mmol)Triphosgene (65.4 mg, 0.22 mmol)In the 25 mL single-necked round bottom flask,And slowly added dropwise to 3 mL of tetrahydrofuran solution,Heated to 45-50 C for 3 h.After the completion of the reaction, the solvent was concentrated, n-hexane was added, and the precipitated solid was filtered and dried to obtain a crude product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 80℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / pyridine / CH2Cl2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / pyridine / CH2Cl2 5: aq. LiOH / dioxane / 0.25 h / 160 °C / microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / H2 / Pd/C / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / H2 / Pd/C / methanol 5: pyridine / CH2Cl2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / H2 / Pd/C / methanol 5: pyridine / CH2Cl2 6: aq. LiOH / dioxane / 0.25 h / 160 °C / microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / H2 / Pd/C / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / H2 / Pd/C / methanol 5: pyridine / CH2Cl2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / H2 / Pd/C / methanol 5: pyridine / CH2Cl2 6: aq. LiOH / dioxane / 0.25 h / 160 °C / microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / H2 / Pd/C / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / H2 / Pd/C / methanol 5: pyridine / CH2Cl2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / H2 / Pd/C / methanol 5: pyridine / CH2Cl2 6: aq. LiOH / dioxane / 0.25 h / 160 °C / microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / pyridine / CH2Cl2 5: OsO4; NaIO4 / dioxane; H2O |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / pyridine / CH2Cl2 5: OsO4; NaIO4 / dioxane; H2O 6: NaBH4 / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / pyridine / CH2Cl2 5: OsO4; NaIO4 / dioxane; H2O 6: NaBH4 / ethanol 7: aq. LiOH / dioxane / 0.25 h / 160 °C / microwave irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: 45 percent / NBS; DMF / CH2Cl2 2: 80 percent / Heating 3: 80 percent / CsF / Pd(PPh3)4 / 1,2-dimethoxy-ethane; methanol / 0.08 h / 150 °C / microwave irradiation 4: 90 percent / pyridine / CH2Cl2 5: OsO4; NaIO4 / dioxane; H2O 6: tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1.) KOH / 1.) DMSO, room temperature, 3 h, 2.) 30 min 2: 77 percent / Na / ethanol; diethyl ether / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanesulfonic acid; | To a solution of 5-methyl-4H-3,1-benzoxazin-2,4-dione (Preparation VIIA) (19.7 g, 111 mmol) in methanesulfonic acid (150 mL) was added N-(hydroxymethyl)phthalimide (20.3 g, 111 mmol). The reaction mixture was heated to 50 C. and stirred for 3 hours. After cooling to room temperature, the reaction mixture was diluted with 2000 mL of Et2 O. After stirring for an additional 1 hour, the precipitate was filtered, washed with Et2 O and dried affording 30.7 g of crude phthalamide. 1 H NMR showed a 3:2 mixture of the 6- and 8-substituted regioisomers respectively. The crude material was used directly in the next reaction where the two regeoisomers were separated. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | In tetrahydrofuran for 2h; | 308a 308a) 5-Methyl isatoic anhydride (10.1 g, 57.2 mmol) was dissolved in 100 mL THF and treated with a solution (aqeous or THF) of methylamine (120 mmol). The mixture was stirred for 2 hours and then concentrated in vacuo and azeotroped with benzene. Trituration from ether twice afforded 2-amino-5,N-dimethyl-benzamide (5.25 g, 56%). m.p. = 122-123 0C; LCMS (m/e) 165 (M+ 1); 1H-NMR (CDCl3, 400 MHz) Î' 8.10 (m, IH), 6.94 (d, IH, J= 8.3 Hz), 6.59 (d, IH, J= 8.3 Hz), 6.15 (s, 2H), 2.71 (d, 3H, J= 4.5 Hz), 2.15 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide for 288h; | 7-1.1 Example 7-1; {l-[(2,6-Dichloro-pyridin-4-ylcarbamoyl)-methyl]-5-methyl-2,4-dioxo-l, 4-dihydro-2H-quinazolin-3-yl}-acetic acid; Step 1 : (2-Amino-6-methyl-benzoylamino)-acetoyl polystyrene: To a portion of FMoc glycine on Wang resin (500 mg, 0.45 mmol, loading = 0.85 mmol/g) is added piperidine (5 ml of a 20 % solution in DMF). The resulting slurry is shaken at RT for 1 hour then filtered and washed with DMF (3 x 1 ml). The resulting resin is treated with piperidine ( 20 % in DMF, 5 ml) and shaken at RT. After lhour the resin is filtered, washed with DMF (3 x 1 ml) and concentrated in vacuo. The resin was then treated with 5-methyl- lH-benzo[d][l,3] oxazine-2,4-dione (prepared according to the method described in WO2006074187) (250 mg) in DMF (5ml) and shaken at RT for 12 days. The resin is then filtered, washed with MeOH (3 x 5ml), CH2Cl2 (5 ml) and THF (3 x 5ml) and then dried in vacuo to afford the title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6.4% | Stage #1: 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione; diethyl malonate With 1,8-diazabicyclo[5.4.0]undec-7-ene at 20 - 150℃; for 0.5h; Microwave; Stage #2: glycine In ethanol at 180℃; for 0.333333h; Microwave; Stage #3: With hydrogenchloride In ethanol; water | 24 To a mixture of 5-(methyl)isatoic anhydride (0.100 g, 0.560 mmol) and diethyl malonate (0.086 mL, 0.560 mmol) was added l,8-diazabicyclo[5.4.0]undec-7-ene (0.167 mL, 1.12 mmol).Following stirring for 10 min. at ambient temperature, the reaction mixture was heated to 1500C for 20 min. in a Biotage Initiator microwave synthesizer. Upon cooling, glycine (0.063 g, 0.840 mmol) and ethanol (5.0 mL) were added and the solution was heated to 180 0C for 20 min. in a Biotage Initiator microwave synthesizer. Upon cooling, the reaction mixture was treated with IM aqueous hydrochloric acid (5.0 mL), filtered, and washed with water. The precipitate was collected and EPO purified via preparative HPLC chromatography (YMC 75 X 30 mm column, 0.1% TFA in water and 0.1% TFA in acetonitrile) to afford the title compound as a grey solid (O.OlOg, 6.4%). 1H NMR (400 MHz, OMSO-U6) δ ppm 12.9 (br. s., 1 H), 11.0 (s, 1 H), 10.5 (s, 1 H), 7.86 (d, J=8.1 Hz, 1 H), 7.55 (d, J=7.1 Hz, 1 H), 7.21 (t, J=7.7 Hz, 1 H), 4.15 (d, J=5.8 Hz, 2 H), 2.46 (s, 3 H). MS(ES+) m/e 277 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26% | Stage #1: 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione; ethyl acetoacetate With sodium hydroxide In 1,4-dioxane for 15h; Reflux; Inert atmosphere; Stage #2: With trichlorophosphate In N,N-dimethyl-formamide at 20℃; for 0.75h; | 12b ethyl 4-chloro-2,5-dimethylquinoline-3-carboxylate Example 12b ethyl 4-chloro-2,5-dimethylquinoline-3-carboxylate A solution of 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione (Example 12c) (1.36 g, 7.68 mmol), ethyl 3-oxobutanoate (1.46 mL, 11.5 mmol), and NaOH (0.046 g, 1.15 mmol) in anhydrous dioxane (10 mL) were refluxed under nitrogen for 15 hrs. The solvent was then removed under vacuum, and the residue was re-dissolved in DMF (15 mL). To this solution was added POCl3 (1.41 mL, 15.4 mmol), and the reaction mixture was stirred at room temperature for 45 minutes. The reaction was carefully quenched with ice water (150 mL), and extracted with DCM (2*75 mL). The combined organic layers were washed with brine, and dried over Na2SO4. After evaporation of the solvent, the residue was purified by chromatography on silica gel eluting with 50% EtOAc in hexanes to give the title compound as red oil (520 mg, 26%). 1H NMR (400 MHz, DMSO-d6) δ 1.36 (t, J=7.6 Hz, 3H), 2.58 (s, 3H), 2.97 (s, 3H), 4.46 (q, J=7.6 Hz, 2H), 7.51 (d, J=7.2 Hz, 1H), 7.71 (m, 1H), 7.87 (d, J=7.6 Hz, 1H). MS 264, 266 (MH+) |
With NaOH; trichlorophosphate In 1,4-dioxane; N,N-dimethyl-formamide | 12.b ethyl 4-chloro-2,5-dimethylquinoline-3-carboxylate Example 12b ethyl 4-chloro-2,5-dimethylquinoline-3-carboxylate A solution of 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione (Example 12c) (1.36 g, 7.68 mmol), ethyl 3-oxobutanoate (1.46 mL, 11.5 mmol), and NaOH (0.046 g, 1.15 mmol) in anhydrous dioxane (10 mL) were refluxed under nitrogen for 15 hrs. The solvent was then removed under vacuum, and the residue was re-dissolved in DMF (15 mL). To this solution was added POCl3 (1.41 mL, 15.4 mmol), and the reaction mixture was stirred at room temperature for 45 minutes. The reaction was carefully quenched with ice water (150 mL), and extracted with DCM (2*75 mL). The combined organic layers were washed with brine, and dried over Na2SO4. After evaporation of the solvent, the residue was purified by chromatography on silica gel eluting with 50% EtOAc in hexanes to give the title compound as red oil (520 mg, 26%). 1H NMR (400 MHz, DMSO-d6) δ 1.36 (t, J=7.6 Hz, 3H), 2.58 (s, 3H), 2.97 (s, 3H), 4.46 (q, J=7.6 Hz, 2H), 7.51 (d, J=7.2 Hz, 1H), 7.71 (m, 1H), 7.87 (d, J=7.6 Hz, 1H). MS 264, 266 (MH+) | |
With NaOH; trichlorophosphate In 1,4-dioxane; N,N-dimethyl-formamide | 12.b ethyl 4-chloro-2,5-dimethylquinoline-3-carboxylate Example 12b ethyl 4-chloro-2,5-dimethylquinoline-3-carboxylate A solution of 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione (Example 12c) (1.36 g, 7.68 mmol), ethyl 3-oxobutanoate (1.46 mL, 11.5 mmol), and NaOH (0.046 g, 1.15 mmol) in anhydrous dioxane (10 mL) were refluxed under nitrogen for 15 hrs. The solvent was then removed under vacuum, and the residue was re-dissolved in DMF (15 mL). To this solution was added POCl3 (1.41 mL, 15.4 mmol), and the reaction mixture was stirred at room temperature for 45 minutes. The reaction was carefully quenched with ice water (150 mL), and extracted with DCM (2*75 mL). The combined organic layers were washed with brine, and dried over Na2SO4. After evaporation of the solvent, the residue was purified by chromatography on silica gel eluting with 50% EtOAc in hexanes to give the title compound as red oil (520 mg, 26%). 1H NMR (400 MHz, DMSO-d6) δ 1.36 (1, J=7.6 Hz, 3H), 2.58 (s, 3H), 2.97 (s, 3H), 4.46 (q, J=7.6 Hz, 2H), 7.51 (d, J=7.2 Hz, 1H), 7.71 (m, 1H), 7.87 (d, J=7.6 Hz, 1H). MS 264, 266 (MH+) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | In 1,4-dioxane; diethyl ether | 12.c 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione Example 12c 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione Trichloromethyl carbonochloridate (2.04 mL, 16.9 mmol) was added to 2-amino-6-methylbenzoic acid (2.13 g, 14.1 mmol) in anhydrous dioxane (32 mL) under nitrogen, then refluxed for 30 minutes. Diethyl ether (100 mL) was added, and the precipitated solid was collected by filtration to give 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione (1.4 g, 56%) which was used without further purification. |
56% | In 1,4-dioxane for 0.5h; Reflux; Inert atmosphere; | 12c 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione Example 12c 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione Trichloromethyl carbonochloridate (2.04 mL, 16.9 mmol) was added to 2-amino-6-methylbenzoic acid (2.13 g, 14.1 mmol) in anhydrous dioxane (32 mL) under nitrogen, then refluxed for 30 minutes. Diethyl ether (100 mL) was added, and the precipitated solid was collected by filtration to give 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione (1.4 g, 56%) which was used without further purification. |
56% | In 1,4-dioxane; diethyl ether | 12.c 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione Example 12c 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione Trichloromethyl carbonochloridate (2.04 mL, 16.9 mmol) was added to 2-amino-6-methylbenzoic acid (2.13 g, 14.1 mmol) in anhydrous dioxane (32 mL) under nitrogen, then refluxed for 30 minutes. Diethyl ether (100 mL) was added, and the precipitated solid was collected by filtration to give 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione (1.4 g, 56%) which was used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | With triethylamine In ethyl acetate for 10h; Reflux; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With dmap In N,N-dimethyl-formamide at 120℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With triethylamine In ethyl acetate for 10h; Reflux; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With triethylamine In ethyl acetate for 10h; Reflux; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With triethylamine In ethyl acetate for 10h; Reflux; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With dmap In N,N-dimethyl-formamide at 100℃; for 24h; Inert atmosphere; stereoselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43.2% | In ethanol; water at 20℃; | 7 To a 200 mL pear-shaped flask containing methyl 4-(aminomethyl)-l-methylcyclohexane- 1-carboxylate (2 g, 10.9 mmol) was added 5-methyl-2,4-dihydro-lH-3,l-benzoxazine-2,4- dione (2 g, 20 mmol), ethanol (60 mL) and water (60 mL). The reaction mixture was allowed to stir at room temperature overnight. LCMS showed presence of desired target. The mixture was concentrated to give the residue, which was purified by a flash column to give methyl 4-[(2-amino-6-methylphenyl)formamido]methyl}-l-methylcyclohexane-l- carboxylate (1.5 g, 43.2 % yield): 1H NMR (400 MHz, CDC13) δ 6.97-6.93 (m, 1H), 6.50- 6.44 (m, 2H), 5.74 (br, 1H), 4.01 (s, 2H), 3.58 (s, 3H), 3.23-3.20 (m, 2H), 2.24 (s, 3H), 2.18-2.15 (m, 2H), 1.66-1.62 (m, 2H), 1.49-1.44 (m, 1H), 1.15-1.01 (m, 6H); ES-LCMS m/z 319.2 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; water at 60℃; | Intermediate 3 : trans-4- { [(2-Amino-6-methylphenyl)formamido]methyl} cyclohexane- 1 - carboxylic acid Intermediate 3 : trans-4- { [(2-Amino-6-methylphenyl)formamido]methyl} cyclohexane- 1 - carboxylic acid To a suspension of 5-methyl-2,4-dihydro-lH-3,l-benzoxazine-2,4-dione (5.0 g, 28.2 mmol) in ethanol (50 mL) and water (50 mL) was added trans-4-aminomethyl- cyclohexanecarboxylic acid (4.4 g, 28.2 mmol). The reaction mixture was stirred at 60 °C overnight. Then it was cooled to room temperature and concentrated to give crude trans- 4-[(2-amino-6-methyl-benzoylamino)-methyl]-cyclohexanecarboxylic acid (7.0 g, 86% yield) as a yellow solid: 1H NMR (400 MHz, CDC13) δ 7.55-7.51 (m, 1H), 6.93-6.89 (m, 1H), 6.48-6.44 (m, 1H), 3.18-3.15 (m, 2H), 2.22 (s, 3H), 2.12-2.11 (m, 1H), 1.96-1.93 (m, 2H), 1.85-1.82 (m, 2H), 1.57-1.47 (m, 1H), 1.35-1.30 (m, 2H), 1.02-0.93 (m, 2H); ES- LCMS m/z 291 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With copper(l) iodide; oxygen In dimethyl sulfoxide at 100℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 5-methyl-1H-benzo[d][1,3]oxazine-2,4-dione With sodium hydride In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere; Stage #2: 1-bromo-butane In N,N-dimethyl-formamide at 20℃; | 4.b B) 1-n-butyl-5-methyl-1H-benzo [d] [1,3] oxazine-2,4-dione (Compound 4b) The compound 4a (204.0 mg, 1.15 mmol),Sodium hydride (55.3 mg, 1.38 mmol)Placed in 25mL two-necked flask,N2 replacement,Add 4 mL of dry DMF solution,After 1 h reaction at room temperature,Brominated n-butane (148 [mu] L, 1.38 mmol) was added,Room temperature reaction overnight. After the end of the reaction, add appropriate amount of ice water,Stirring for 10min, filter out the solid crude product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-{((1,1-Dimethylethoxy)carbonyl]amino)-6-methylbenzoic acid With 2-chloro-1-methyl-pyridinium iodide In acetonitrile at 20℃; for 0.166667h; Stage #2: With hydrogenchloride In water; acetonitrile | General experimental procedure General procedure: To a solution of anthranilic acid (0.5g, 3.64mmol) in acetonitrile (10mL) were added TEA (0.73g, 7.28mmol), Boc anhydride (0.95g, 4.37mmol), and DMAP (0.044g, 0.36mmol). The mixture was stirred at rt for 2.0 h. CMPI (1.1g, 4.36mmol) was added in one lot to the reaction mixture. The reaction mixture was stirred at rt for 10 min. 1N HCl (20mL) was added to the reaction and the mixture was extracted two times with EtOAc. The combined organic layers were washed with brine, dried with anhydrous Na2SO4, filtered, and concentrated under reduced pressure. The resulting solid was crystallized in DCM and MeOH to afford 0.56g (95%) of 1H-benzo[d][1,3]oxazine-2,4-dione as an off white solid. 1H NMR (400MHz, DMSO) δ 7.14-7.16 (d, J=8Hz, 1H), 7.23-7.27 (t, J=16Hz,1H), 7.72-7.74 (t, J=8Hz, 1H), 7.90-7.92 (d, J=8Hz,1H), 11.72 (s, 1H). 13C NMR (100MHz, DMSO-d6) δ 110.6, 115.7, 123.9, 129.3, 137.3, 141.8, 147.5, 160.3. IR (thin film) 3461, 3173, 2937, 1984, 1753, 1604, 1486, 1358, 1258, 1138, 1009, 765, 673, 492. ES-MS (m/z): 161.8 (M+-H). MP (°C): 236°. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap In N,N-dimethyl-formamide at 60℃; | 5.2 Step 2: Preparation of 2-amino-N-(2,6-dioxopiperidin-3-yl)-6-methylbenzamide 3-Aminopiperidine-2,6 in 5-methyl-2H-bento [d] [1,3] oxazin-2,4 [1h] -dione (178mg, 1.01mmol) solution dissolved in DMF (4mL) -Dion (194 mg, 1.5 mmol) and DMAP (12 mg, 0.104 mmol) were added, and the mixture was warmed at 60 ° C overnight. The reaction mixture was extracted with ethyl acetate, and the organic layer was dried over Na2SO4. The crude compound was obtained as a blue solid (50 mg), which was used in the next step without further purification. | |
With dmap In N,N-dimethyl-formamide | 4.4-2 [4-2] Synthesis of 2-amino-N-(2,6-dioxopiperidin-3-yl)-6-methylbenzamide (Compound <4-3>) To the solution of 5-methyl-2H-benzo[d][1,3]oxazine-2,4[1 h]-dione (178 mg, 1.01 mmol) dissolved in DMF (4 ml), 3-aminopiperidine-2,6-dione (194 mg, 1.5 mmol) and DMAP (12 mg, 0.104 mmol) were added, and the mixture was heated at 60° C. overnight. The reaction mixture was extracted with ethyl acetate, and the organic layer was dried on Na2SO4. The crude compound was obtained as a blue solid (50 mg), and this was used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | In water at 80℃; for 9h; Large scale; | 2 Under electromagnetic stirring, add 2b (2500 mg, 14.1 mmol) to a 250 mL round bottom flask, then p-anisidine (1735 mg, 14.1 mmol), and finally water (80 mL). After reacting for 9h in an oil bath at 80°C, a brown solid precipitated out. After suction filtration and drying, 3400 mg of brown solid of compound 3b was obtained (yield 94%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With 1,1,1,3',3',3'-hexafluoro-propanol; sodium carbonate; silver(l) oxide In toluene at 100℃; for 16h; Schlenk technique; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With 1,1,1,3',3',3'-hexafluoro-propanol; sodium carbonate; silver(l) oxide In toluene at 100℃; for 16h; Schlenk technique; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With ClO4(1-)*C56H48IrNO3P(1+); triethylamine In 1,2-dichloro-ethane at 20℃; for 12h; Schlenk technique; Inert atmosphere; enantioselective reaction; |
Tags: 20877-81-0 synthesis path| 20877-81-0 SDS| 20877-81-0 COA| 20877-81-0 purity| 20877-81-0 application| 20877-81-0 NMR| 20877-81-0 COA| 20877-81-0 structure
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