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CAS No. : | 340-90-9 | MDL No. : | MFCD00066476 |
Formula : | C13H11NO6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FEFFSKLJNYRHQN-VIFPVBQESA-N |
M.W : | 277.23 | Pubchem ID : | 160453 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.23 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 69.49 |
TPSA : | 111.98 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.72 cm/s |
Log Po/w (iLOGP) : | 0.83 |
Log Po/w (XLOGP3) : | 0.38 |
Log Po/w (WLOGP) : | 0.22 |
Log Po/w (MLOGP) : | 0.48 |
Log Po/w (SILICOS-IT) : | 0.54 |
Consensus Log Po/w : | 0.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.69 |
Solubility : | 5.66 mg/ml ; 0.0204 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.3 |
Solubility : | 1.4 mg/ml ; 0.00505 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.67 |
Solubility : | 5.97 mg/ml ; 0.0215 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.26 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
With acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; water; acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With acetic anhydride at 100℃; | |
82% | With acetic anhydride at 110℃; | |
76% | Stage #1: N-phthaloyl-L-glutamic acid With acetic anhydride at 65℃; for 0.25h; Stage #2: at 20℃; for 2h; | I.3 N-phthaloyl-L-glutamic acid (10.0 g, 36.1 mmol) obtained in Step 2 in about 40 ml of acetic anhydride was taken in a 250 ml RB flask equipped with a magnetic stirrer and CaCl2 drying guard tube. The solution was heated to 65° C. for about 15 min. A small quantity of concentrated sulfuric acid (300 μL) was added to obtain a clear solution within a short time. The reaction mixture was stirred for another 2 hrs at room temperature. The resultant white precipitate was cooled and filtered. The solid was washed with diethyl ether to remove traces of acetic acid/acetic anhydride. The yield of N-Phthaloyl-L-glutamic anhydride was 7.1 g (76%). The melting point of N-Phthaloyl-L-glutamic anhydride was 196-198° C. and the specific rotation of N-Phthaloyl-L-glutamic anhydride was -42° (c=3, dioxane). |
74% | With acetic anhydride at 100℃; | |
73% | With acetic anhydride at 100℃; for 0.333333h; | |
71% | With dicyclohexyl-carbodiimide In tetrahydrofuran | |
69% | With acetic anhydride for 0.166667h; Heating; | |
65.3% | With acetic anhydride; toluene-4-sulfonic acid for 0.333333h; Reflux; | 1-3 Add in a 250mL three-neck bottle N-phthaloyl-L-glutamic acid 71g,0.9 g of p-toluenesulfonic acid and 150 mL of acetic anhydride were heated to reflux reaction, and kept for 20 minutes, and the reaction was completed.The reaction solution was naturally stirred and cooled to room temperature, and a white solid was precipitated. The solid was collected by suction, and the solid was collected without purification. The mixture was dried at 80 ° C for 5 h to obtain 43.4 g of a dry product, yield 65.3%, purity 98.6%, melting point.192-193 ° C. |
With acetic anhydride | ||
With dicyclohexyl-carbodiimide In tetrahydrofuran for 2h; Ambient temperature; | ||
With acetic anhydride at 100℃; | ||
129.5 g | With acetic anhydride at 105℃; for 0.333333h; | |
With acetic anhydride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water | ||
Multi-step reaction with 2 steps 1: 98.4 percent / dioxane / 3 h / Ambient temperature; 2.)reflux, 12 h 2: 70 percent / concd. HCl / acetic acid / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With hydrogenchloride In acetic acid for 2h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With thionyl chloride at 0 - 20℃; | |
73% | With thionyl chloride for 6h; Heating; | |
71% | With thionyl chloride for 6h; Reflux; Inert atmosphere; |
61% | With thionyl chloride reflux, 2 h; 20 deg C, overnight; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tetrahydroborate; acetic acid deprotection; 1.) 2-propanol, water, 24 h, 2.) 80 deg C, 2 h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With bromine; phosphorus pentabromide at 64 - 67℃; for 8h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | In acetonitrile for 30h; Irradiation; | |
In acetone at 20℃; for 12h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With potassium carbonate In water; acetone at 20℃; for 12h; Irradiation; | |
With potassium carbonate In acetone Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With triethylamine at 85℃; for 5h; | 1-3 Example 3: A method for synthesizing phthalimido-L-glutamic anhydride comprises the following steps: 60 g of phthalic anhydride and 66 g of L-glutamic acid were added to a 250 mL three-neck round bottom flask.Add 170 mL of triethylamine, heat to 85 ° C, and keep the reaction for 5 h, the reaction is over;The reaction solution was cooled to room temperature, filtered, collected, and the filtrate was adjusted to pH 2-3 with hydrochloric acid.A white solid precipitates during the pH adjustment, is filtered, and the solid is collected.Direct 80 drying to obtain 103.2g of white solid product, the yield is 92.0%,Content 98.5%, melting point 159-160 ° C; |
91% | In N,N-dimethyl-formamide at 120℃; Inert atmosphere; | |
85% | With acetic acid at 145℃; for 1h; |
41% | With triethylamine In toluene for 24h; Reflux; Dean-Stark; | |
31.9% | In N,N-dimethyl-formamide at 180℃; for 0.166667h; | |
at 150℃; for 0.75h; Yield given; | ||
at 140℃; | ||
for 0.25h; Heating; | 2.2. Synthesize of N-phthaloyl-L-glutamic Acid Anhydride (GA) 0.025 mol phthalic anhydride and 0.025 mol L-glutamic acid were mixed in a tube and heated up to liquate and then for 15 min reaction. After cooling, the product was recrystallized by ethanol-aqueous solutions and dried at 40°C in vacuum for 24 h. Then 2.13 mL acetic anhydride was added to the product obtained above and reflux for15 min, the product GA was obtained after recrystallized and dried at 40°C in vacuum for 24 h. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With triethylamine In chloroform for 40h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With N-ethyl-N,N-diisopropylamine In water; acetonitrile for 0.166667h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 41% 2: 20% 3: 5% | In acetonitrile for 30h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With water-d2 In acetonitrile for 25h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Rk. mit Acetanhydrid -> Anhydrid (3); | ||
Rk. mit Dicyclohexylcarbodiimid -> Anhydrid (3); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 16% 2: 11% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 0 - 20℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | Stage #1: diethyl (1-chloro-1,3-dihydro-3-oxo-1-isobenzifuranyl)phosphonate; L-glutamic acid With sodium carbonate In water at 20℃; for 5.25h; Stage #2: With hydrogenchloride In water for 2h; | I.2 Sodium carbonate (36.5 g, 0.17 mol) in 170 ml of water was taken in a 500 ml RB flask equipped with a magnetic stirrer. L-Glutamic acid (25.0 g, 0.17 mol) was dissolved in the sodium carbonate solution. This solution was stirred at room temperature. After 15 minutes, (1-chloro-1,3-dihydro-3-oxo-1-isobenzofuranyl)-phosphonic acid diethyl ester (51.8 g, 0.17 mol) obtained from step 1, was added to this basic solution. After stirring for 5 hr at room temperature, the reaction mixture was filtered to remove any suspended particles. The pH of the solution was maintained at 1 to 2 with 6N HCl. The product N-phthaloyl-L-glutamic acid was then precipitated. The reaction mixture was further stirred for another 2 hr. The solid was filtered, washed with water and dried in vacuum. If needed, it could be crystallized from ethyl acetate/hexane; The yield of N-phthaloyl-L-glutamic acid was 32.6 g (70%); Melting point of N-phthaloyl-L-glutamic acid was found to be 159-161° C.; The specific rotation of N-phthaloyl-L-glutamic acid was -47.9 (c=3, dioxane). The purity of the product N-phthaloyl-L-glutamic acid was evaluated by TLC (Silica gel; Butan-1-ol:Water:Acetic acid 3:1:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: acetic anhydride / 100 °C 2: tetrahydrofuran / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 73 percent / thionyl chloride / 6 h / Heating 2: 70 percent / Lawesson's reagent / toluene / 10 h / Heating 3: 79 percent / aq. HCl; acetic acid / 2.5 h / Heating 4: 63 percent / trifluoroacetamide; 1-hydroxybenzotriazole; 1-[3-(dimethylamino)propyl]-3-ethylcarbodiimide*HCl / triethylamine / CH2Cl2 / 72 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 73 percent / thionyl chloride / 6 h / Heating 2: 11 percent / Lawesson's reagent / toluene / 10 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 73 percent / thionyl chloride / 6 h / Heating 2: 70 percent / Lawesson's reagent / toluene / 10 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 73 percent / thionyl chloride / 6 h / Heating 2: 70 percent / Lawesson's reagent / toluene / 10 h / Heating 3: 79 percent / aq. HCl; acetic acid / 2.5 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 70 percent / acetonitrile / 30 h / Irradiation 2: 72 percent / acetonitrile / 9 h / Irradiation | ||
Multi-step reaction with 2 steps 1: 5 percent / acetonitrile / 30 h / Irradiation 2: 72 percent / acetonitrile / 9 h / Irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 60 percent / Et3N / CHCl3 / 40 h / Ambient temperature 2: K2CO3 / H2O; acetone / 6 h / Irradiation | ||
Multi-step reaction with 2 steps 1: 60 percent / Et3N / CHCl3 / 40 h / Ambient temperature 2: K2CO3 / H2O; acetone / 15 °C / Irradiation | ||
Multi-step reaction with 3 steps 1: 60 percent / Et3N / CHCl3 / 40 h / Ambient temperature 2: K2CO3 / H2O; acetone / 15 °C / Irradiation 3: CF3COOH |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 60 percent / Et3N / CHCl3 / 40 h / Ambient temperature 2: K2CO3 / H2O; acetone / 6 h / Irradiation | ||
Multi-step reaction with 2 steps 1: 60 percent / Et3N / CHCl3 / 40 h / Ambient temperature 2: K2CO3 / H2O; acetone / 15 °C / Irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 78 percent / 0.25 h / Ambient temperature 2: 77 percent / (i-Pr)2NEt / acetonitrile; H2O / 0.17 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 60 percent / Et3N / CHCl3 / 40 h / Ambient temperature 2: K2CO3 / H2O; acetone / 15 °C / Irradiation 3: CF3COOH | ||
Multi-step reaction with 4 steps 1: 60 percent / Et3N / CHCl3 / 40 h / Ambient temperature 2: K2CO3 / H2O; acetone / 15 °C / Irradiation 3: CF3COOH 4: CF3COOH |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 69 percent / Ac2O / 0.17 h / Heating 2: 80 percent / toluene / 24 h / Heating 3: PhNHNH2, Bu3N / ethanol; H2O / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 69 percent / Ac2O / 0.17 h / Heating 2: 80 percent / toluene / 24 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 69 percent / Ac2O / 0.17 h / Heating 2: 80 percent / toluene / 24 h / Heating 3: PhNHNH2, Bu3N / ethanol; H2O / 2 h / Heating 4: 69 percent / 10percent aq. Na2CO3 / dioxane / 23 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: dicyclohexylcarbodiimide / tetrahydrofuran / 2 h / Ambient temperature 2: acetonitrile / 2 h / Heating 3: 63 percent / N2H4 / ethanol / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: dicyclohexylcarbodiimide / tetrahydrofuran / 2 h / Ambient temperature 2: acetonitrile / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: PBr5, Br2 / 8 h / 64 - 67 °C / Irradiation 2: H2O / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: PBr5, Br2 / 8 h / 64 - 67 °C / Irradiation 2: 3 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: PBr5, Br2 / 8 h / 64 - 67 °C / Irradiation 2: 3 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: PBr5, Br2 / 8 h / 64 - 67 °C / Irradiation 2: 2.5 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: PBr5, Br2 / 8 h / 64 - 67 °C / Irradiation 2: 2.5 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 61 percent / SOCl2 / reflux, 2 h; 20 deg C, overnight 2: 69 percent / CHCl3 / 5 h / 55 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 61 percent / SOCl2 / reflux, 2 h; 20 deg C, overnight 2: 61 percent / CHCl3 / 5 h / 55 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 61 percent / SOCl2 / reflux, 2 h; 20 deg C, overnight 2: 56 percent / CHCl3 / 5 h / 55 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 61 percent / SOCl2 / reflux, 2 h; 20 deg C, overnight 2: 50 percent / CHCl3 / 5 h / 55 - 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 82 percent / acetic anhydride / 100 °C 2: 98.4 percent / dioxane / 3 h / Ambient temperature; 2.)reflux, 12 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 82 percent / acetic anhydride / 100 °C 2: 98.4 percent / dioxane / 3 h / Ambient temperature; 2.)reflux, 12 h 3: 10 percent / 1.) hydrazine hydrate, sodium carbonate, 2.) silver carbonate / H2O / 1.) 2 d, 2.) 15 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: diethyl ether 2: thionyl chloride 3: acetic acid; hydrochloric acid; water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: diethyl ether 2: thionyl chloride 3: acetic acid; hydrochloric acid; water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: thionyl chloride 2: acetic acid; hydrochloric acid; water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: acetic acid anhydride 2: dioxane / Behandeln des Reaktionsprodukts mit N2H4+H2O in wss.Na2CO3 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: acetic acid anhydride 3: chlorocarbonic acid isobutyl ester; chloroform; triethylamine / Behandeln des Reaktionsgemisches mit Anilin |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: acetic acid anhydride 3: thionyl chloride / Behandeln des Reaktionsprodukts in Benzol mit Glycin-methylester-hydrochlorid und Triaethylamin in Chloroform |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: acetic acid anhydride 3: thionyl chloride / Behandeln des Reaktionsprodukts in Benzol mit 4-Amino-benzoesaeure-aethylester in Chloroform |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: acetic acid anhydride 2: triethylamine; CHCl3 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: acetic acid anhydride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: acetic acid anhydride 3: diethyl ether / Hydrieren des Reaktionsprodukts an Palladium/Kohle in Aethylacetat |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: acetic acid anhydride 3: diethyl ether / Hydrieren des Reaktionsprodukts an Palladium/Kohle in Aethylacetat 4: thionyl chloride / Behandeln des Reaktionsprodukts in Benzol mit Anilin |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: acetic acid anhydride 3: diethyl ether / Hydrieren des Reaktionsprodukts an Palladium/Kohle in Aethylacetat 4: thionyl chloride / Behandeln des Reaktionsprodukts in Benzol mit Anilin |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With thionyl chloride In methanol for 6h; Heating / reflux; | To a SOLUTION OF N-PHTHALOYL-L-GLUTAMIC acid (200 mg, 0.72 mmol) in methanol (10 mL) was added, dropwise, thionyl chloride (1 mL). The reaction mixture was refluxed for 6 h. The solvent was removed under reduced pressure, dissolved in ethyl acetate (100 mL), and then washed with saturated aqueous NazCO3 solution (2X30 mL) and water (2X30 mL). The ethyl acetate layer was dried over NA2SO4 and then evaporated, leaving an oil, which upon purification by silica gel chromatography, using CH2CL2 : EtOAc (1: 1) as the eluent, gave compound 7 (161 mg, 73%) as an oil ; 1H NMR (CDC13) 8 7. 87-7. 84 (m, 2H), 7. 75-7. 72 (m 2H), 4.91 (dd, J = 5 Hz, J = 9 Hz, 1H), 3.73 (s, 3H), 3.62 (s, 3H), 2.67-2. 56 (m, 1H), 2.51-2. 44 (m, 1H), 2.41-2. 35 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With sodium carbonate In water at 0 - 20℃; for 12h; | |
60% | With sodium carbonate In water at 0 - 20℃; for 0.75h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: thionyl chloride / 6 h / Reflux; Inert atmosphere 2: sodium amide / tetrahydrofuran / 1.5 h / -33 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1.1: thionyl chloride / 0 - 20 °C 2.1: diisobutylaluminium hydride / diethyl ether; hexane / 1 h / -78 °C / Inert atmosphere 3.1: sodium hydride / tetrahydrofuran; mineral oil / 2 h / 0 - 20 °C 4.1: trifluoroacetic acid / dichloromethane / 1.5 h / 0 - 20 °C 5.1: N-ethyl-N,N-diisopropylamine; chloroformic acid ethyl ester / acetone / 1 h / 0 °C 5.2: 1 h / 20 °C 6.1: toluene / 2 h / Reflux; Inert atmosphere 6.2: 2 h / Reflux; Inert atmosphere 7.1: hydrazine hydrate / dichloromethane; ethanol / 20 °C 8.1: lithium hydroxide / tetrahydrofuran; water / 1 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: thionyl chloride / 0 - 20 °C 2: diisobutylaluminium hydride / diethyl ether; hexane / 1 h / -78 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: thionyl chloride / 0 - 20 °C 2: diisobutylaluminium hydride / diethyl ether; hexane / 1 h / -78 °C / Inert atmosphere 3: sodium hydride / tetrahydrofuran; mineral oil / 2 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: thionyl chloride / 0 - 20 °C 2: diisobutylaluminium hydride / diethyl ether; hexane / 1 h / -78 °C / Inert atmosphere 3: sodium hydride / tetrahydrofuran; mineral oil / 2 h / 0 - 20 °C 4: trifluoroacetic acid / dichloromethane / 1.5 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: thionyl chloride / 0 - 20 °C 2.1: diisobutylaluminium hydride / diethyl ether; hexane / 1 h / -78 °C / Inert atmosphere 3.1: sodium hydride / tetrahydrofuran; mineral oil / 2 h / 0 - 20 °C 4.1: trifluoroacetic acid / dichloromethane / 1.5 h / 0 - 20 °C 5.1: N-ethyl-N,N-diisopropylamine; chloroformic acid ethyl ester / acetone / 1 h / 0 °C 5.2: 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: thionyl chloride / 0 - 20 °C 2.1: diisobutylaluminium hydride / diethyl ether; hexane / 1 h / -78 °C / Inert atmosphere 3.1: sodium hydride / tetrahydrofuran; mineral oil / 2 h / 0 - 20 °C 4.1: trifluoroacetic acid / dichloromethane / 1.5 h / 0 - 20 °C 5.1: N-ethyl-N,N-diisopropylamine; chloroformic acid ethyl ester / acetone / 1 h / 0 °C 5.2: 1 h / 20 °C 6.1: toluene / 2 h / Reflux; Inert atmosphere 6.2: 2 h / Reflux; Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: thionyl chloride / 0 - 20 °C 2.1: diisobutylaluminium hydride / diethyl ether; hexane / 1 h / -78 °C / Inert atmosphere 3.1: sodium hydride / tetrahydrofuran; mineral oil / 2 h / 0 - 20 °C 4.1: trifluoroacetic acid / dichloromethane / 1.5 h / 0 - 20 °C 5.1: N-ethyl-N,N-diisopropylamine; chloroformic acid ethyl ester / acetone / 1 h / 0 °C 5.2: 1 h / 20 °C 6.1: toluene / 2 h / Reflux; Inert atmosphere 6.2: 2 h / Reflux; Inert atmosphere 7.1: hydrazine hydrate / dichloromethane; ethanol / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With sodium carbonate In water at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: acetic anhydride / 110 °C 2: toluene / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: acetic anhydride / 110 °C 2: toluene / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: acetic anhydride / 110 °C 2: toluene / 80 °C 3: phenylhydrazine; tributyl-amine / ethanol / 2 h / 85 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: acetic anhydride / 110 °C 2: toluene / 80 °C 3: phenylhydrazine; tributyl-amine / ethanol / 2 h / 85 °C 4: tetrahydrofuran; toluene / 2 h / 40 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: acetic anhydride / 110 °C 2: toluene / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: acetic anhydride / 110 °C 2: toluene / 80 °C 3: phenylhydrazine; tributyl-amine / ethanol / 2 h / 85 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: acetic anhydride / 110 °C 2: toluene / 80 °C 3: phenylhydrazine; tributyl-amine / ethanol / 2 h / 85 °C 4: tetrahydrofuran; toluene / 2 h / 40 °C / Schlenk technique; Inert atmosphere |
Tags: 340-90-9 synthesis path| 340-90-9 SDS| 340-90-9 COA| 340-90-9 purity| 340-90-9 application| 340-90-9 NMR| 340-90-9 COA| 340-90-9 structure
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Precautionary Statements-General | |
Code | Phrase |
P101 | If medical advice is needed,have product container or label at hand. |
P102 | Keep out of reach of children. |
P103 | Read label before use |
Prevention | |
Code | Phrase |
P201 | Obtain special instructions before use. |
P202 | Do not handle until all safety precautions have been read and understood. |
P210 | Keep away from heat/sparks/open flames/hot surfaces. - No smoking. |
P211 | Do not spray on an open flame or other ignition source. |
P220 | Keep/Store away from clothing/combustible materials. |
P221 | Take any precaution to avoid mixing with combustibles |
P222 | Do not allow contact with air. |
P223 | Keep away from any possible contact with water, because of violent reaction and possible flash fire. |
P230 | Keep wetted |
P231 | Handle under inert gas. |
P232 | Protect from moisture. |
P233 | Keep container tightly closed. |
P234 | Keep only in original container. |
P235 | Keep cool |
P240 | Ground/bond container and receiving equipment. |
P241 | Use explosion-proof electrical/ventilating/lighting/equipment. |
P242 | Use only non-sparking tools. |
P243 | Take precautionary measures against static discharge. |
P244 | Keep reduction valves free from grease and oil. |
P250 | Do not subject to grinding/shock/friction. |
P251 | Pressurized container: Do not pierce or burn, even after use. |
P260 | Do not breathe dust/fume/gas/mist/vapours/spray. |
P261 | Avoid breathing dust/fume/gas/mist/vapours/spray. |
P262 | Do not get in eyes, on skin, or on clothing. |
P263 | Avoid contact during pregnancy/while nursing. |
P264 | Wash hands thoroughly after handling. |
P265 | Wash skin thouroughly after handling. |
P270 | Do not eat, drink or smoke when using this product. |
P271 | Use only outdoors or in a well-ventilated area. |
P272 | Contaminated work clothing should not be allowed out of the workplace. |
P273 | Avoid release to the environment. |
P280 | Wear protective gloves/protective clothing/eye protection/face protection. |
P281 | Use personal protective equipment as required. |
P282 | Wear cold insulating gloves/face shield/eye protection. |
P283 | Wear fire/flame resistant/retardant clothing. |
P284 | Wear respiratory protection. |
P285 | In case of inadequate ventilation wear respiratory protection. |
P231 + P232 | Handle under inert gas. Protect from moisture. |
P235 + P410 | Keep cool. Protect from sunlight. |
Response | |
Code | Phrase |
P301 | IF SWALLOWED: |
P304 | IF INHALED: |
P305 | IF IN EYES: |
P306 | IF ON CLOTHING: |
P307 | IF exposed: |
P308 | IF exposed or concerned: |
P309 | IF exposed or if you feel unwell: |
P310 | Immediately call a POISON CENTER or doctor/physician. |
P311 | Call a POISON CENTER or doctor/physician. |
P312 | Call a POISON CENTER or doctor/physician if you feel unwell. |
P313 | Get medical advice/attention. |
P314 | Get medical advice/attention if you feel unwell. |
P315 | Get immediate medical advice/attention. |
P320 | |
P302 + P352 | IF ON SKIN: wash with plenty of soap and water. |
P321 | |
P322 | |
P330 | Rinse mouth. |
P331 | Do NOT induce vomiting. |
P332 | IF SKIN irritation occurs: |
P333 | If skin irritation or rash occurs: |
P334 | Immerse in cool water/wrap n wet bandages. |
P335 | Brush off loose particles from skin. |
P336 | Thaw frosted parts with lukewarm water. Do not rub affected area. |
P337 | If eye irritation persists: |
P338 | Remove contact lenses, if present and easy to do. Continue rinsing. |
P340 | Remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P341 | If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P342 | If experiencing respiratory symptoms: |
P350 | Gently wash with plenty of soap and water. |
P351 | Rinse cautiously with water for several minutes. |
P352 | Wash with plenty of soap and water. |
P353 | Rinse skin with water/shower. |
P360 | Rinse immediately contaminated clothing and skin with plenty of water before removing clothes. |
P361 | Remove/Take off immediately all contaminated clothing. |
P362 | Take off contaminated clothing and wash before reuse. |
P363 | Wash contaminated clothing before reuse. |
P370 | In case of fire: |
P371 | In case of major fire and large quantities: |
P372 | Explosion risk in case of fire. |
P373 | DO NOT fight fire when fire reaches explosives. |
P374 | Fight fire with normal precautions from a reasonable distance. |
P376 | Stop leak if safe to do so. Oxidising gases (section 2.4) 1 |
P377 | Leaking gas fire: Do not extinguish, unless leak can be stopped safely. |
P378 | |
P380 | Evacuate area. |
P381 | Eliminate all ignition sources if safe to do so. |
P390 | Absorb spillage to prevent material damage. |
P391 | Collect spillage. Hazardous to the aquatic environment |
P301 + P310 | IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
P301 + P312 | IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
P301 + P330 + P331 | IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. |
P302 + P334 | IF ON SKIN: Immerse in cool water/wrap in wet bandages. |
P302 + P350 | IF ON SKIN: Gently wash with plenty of soap and water. |
P303 + P361 + P353 | IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. |
P304 + P312 | IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell. |
P304 + P340 | IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
P304 + P341 | IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P305 + P351 + P338 | IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. |
P306 + P360 | IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes. |
P307 + P311 | IF exposed: call a POISON CENTER or doctor/physician. |
P308 + P313 | IF exposed or concerned: Get medical advice/attention. |
P309 + P311 | IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician. |
P332 + P313 | IF SKIN irritation occurs: Get medical advice/attention. |
P333 + P313 | IF SKIN irritation or rash occurs: Get medical advice/attention. |
P335 + P334 | Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages. |
P337 + P313 | IF eye irritation persists: Get medical advice/attention. |
P342 + P311 | IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician. |
P370 + P376 | In case of fire: Stop leak if safe to Do so. |
P370 + P378 | In case of fire: |
P370 + P380 | In case of fire: Evacuate area. |
P370 + P380 + P375 | In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion. |
P371 + P380 + P375 | In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion. |
Storage | |
Code | Phrase |
P401 | |
P402 | Store in a dry place. |
P403 | Store in a well-ventilated place. |
P404 | Store in a closed container. |
P405 | Store locked up. |
P406 | Store in corrosive resistant/ container with a resistant inner liner. |
P407 | Maintain air gap between stacks/pallets. |
P410 | Protect from sunlight. |
P411 | |
P412 | Do not expose to temperatures exceeding 50 oC/ 122 oF. |
P413 | |
P420 | Store away from other materials. |
P422 | |
P402 + P404 | Store in a dry place. Store in a closed container. |
P403 + P233 | Store in a well-ventilated place. Keep container tightly closed. |
P403 + P235 | Store in a well-ventilated place. Keep cool. |
P410 + P403 | Protect from sunlight. Store in a well-ventilated place. |
P410 + P412 | Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF. |
P411 + P235 | Keep cool. |
Disposal | |
Code | Phrase |
P501 | Dispose of contents/container to ... |
P502 | Refer to manufacturer/supplier for information on recovery/recycling |
Physical hazards | |
Code | Phrase |
H200 | Unstable explosive |
H201 | Explosive; mass explosion hazard |
H202 | Explosive; severe projection hazard |
H203 | Explosive; fire, blast or projection hazard |
H204 | Fire or projection hazard |
H205 | May mass explode in fire |
H220 | Extremely flammable gas |
H221 | Flammable gas |
H222 | Extremely flammable aerosol |
H223 | Flammable aerosol |
H224 | Extremely flammable liquid and vapour |
H225 | Highly flammable liquid and vapour |
H226 | Flammable liquid and vapour |
H227 | Combustible liquid |
H228 | Flammable solid |
H229 | Pressurized container: may burst if heated |
H230 | May react explosively even in the absence of air |
H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
H241 | Heating may cause a fire or explosion |
H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
H270 | May cause or intensify fire; oxidizer |
H271 | May cause fire or explosion; strong oxidizer |
H272 | May intensify fire; oxidizer |
H280 | Contains gas under pressure; may explode if heated |
H281 | Contains refrigerated gas; may cause cryogenic burns or injury |
H290 | May be corrosive to metals |
Health hazards | |
Code | Phrase |
H300 | Fatal if swallowed |
H301 | Toxic if swallowed |
H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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