Home Cart 0 Sign in  
X

[ CAS No. 1308814-98-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1308814-98-3
Chemical Structure| 1308814-98-3
Chemical Structure| 1308814-98-3
Structure of 1308814-98-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1308814-98-3 ]

Related Doc. of [ 1308814-98-3 ]

Alternatived Products of [ 1308814-98-3 ]

Product Details of [ 1308814-98-3 ]

CAS No. :1308814-98-3 MDL No. :MFCD22381468
Formula : C12H13NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SUJUEXRFMHSCFR-UHFFFAOYSA-N
M.W : 235.24 Pubchem ID :67154748
Synonyms :

Calculated chemistry of [ 1308814-98-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.32
TPSA : 72.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.53 mg/ml ; 0.00225 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0935 mg/ml ; 0.000398 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.193 mg/ml ; 0.000822 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 1308814-98-3 ]

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:

Application In Synthesis of [ 1308814-98-3 ]

* 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 [ 1308814-98-3 ]

[ 1308814-98-3 ] Synthesis Path-Downstream   1~23

  • 1
  • [ 6120-95-2 ]
  • [ 1417408-00-4 ]
  • [ 1308814-98-3 ]
YieldReaction ConditionsOperation in experiment
With nitric acid; acetic anhydride
  • 2
  • [ 1308814-98-3 ]
  • [ 23348-99-4 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid
2.5 g With water; sodium hydroxide In ethanol at 10 - 35℃; 145.B B)
1-(4-nitrophenyl)cyclopropanecarboxylic acid B) 1-(4-nitrophenyl)cyclopropanecarboxylic acid To a solution of ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate (3.0 g) obtained in Step A of Example 145 in ethanol (50 mL) was added 1M aqueous sodium hydroxide solution (25 mL), and the mixture was stirred overnight at room temperature. The reaction mixture was concentrated under reduced pressure, and 1M hydrochloric acid was added thereto at 0°C. The resulting solid was collected by filtration to give the title compound (2.5 g). 1H NMR (400 MHz, DMSO-d6) δ1.13-1.34 (2H, m), 1.39-1.67 (2H, m), 7.43-7.71 (2H, m), 7.97-8.27 (2H, m), 12.61 (1H, brs).
  • 3
  • [ 67-56-1 ]
  • [ 23348-99-4 ]
  • [ 1308814-98-3 ]
YieldReaction ConditionsOperation in experiment
With acids
  • 4
  • [ 1308814-98-3 ]
  • [ 1308814-99-4 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen In tetrahydrofuran at 23℃; for 1h; 7.2 11.3 g of ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate are dissolved in 110 ml of tetrahydrofuran, 1 g of 5% Pd/C (52.3% of water) is added, and the mixture is stirred at 23° C. under a hydrogen atmosphere for 1 h. After aeration, the solid material is filtered off, and the filtrate is evaporated to dryness in vacuo. Yield: 9.8 g (100%) of ethyl 1-(4-aminophenyl)cyclopropanecarboxylate; LC-MS retention time: 1.18 min (“nonpolar” gradient).
100% With palladium 10% on activated carbon; hydrogen In ethanol; ethyl acetate 1A Synthesis of compound T-42 In a 50 mL round-bottomed flask T-41 (620 mg, 2.6 mmol) was dissolved in EtOH (10 mL) and EtOAc (2 mL). Pd/C (10%, 100 mg) was added and the mixture (0151) hydrogenated with a hydrogen balloon overnight at room temperature. The mixture was filtered, and evaporated to afford the title compound T-42 quantatively as a colorless oil which was used without further purification.
89% Stage #1: ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate With tin(II) chloride hydrate In ethyl acetate at 25 - 75℃; for 4h; Stage #2: With ammonia In water; ethyl acetate 1.4 Step 4: Preparation of ethyl l-(4-aminophenyl)cvclopropanecarboxylateTo a solution of ethyl l-(4-nitrophenyl)cyclopropanecarboxylate (23 g, 0.0978 mol) in ethyl acetate (230mL, lOv/w) was added stannous chloride hydrate (110 g, 0.489 mol) at 25 °C. The reaction mixture was stirred at 75 °C for 4h. Reaction was diluted with ethyl acetate and made alkaline by using aqueous ammonia solution. Organic layer was separated out. Drying over sodium sulfate and evaporation afforded 18g of titled compound in 89% yield.
With tin(ll) chloride

  • 5
  • [ 140-29-4 ]
  • [ 1308814-98-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium hydroxide; tetrabutylammomium bromide / water / 1 h / 50 °C 2: sodium nitrate; sulfuric acid / 0 - 20 °C 3: sulfuric acid / 10 h / 26 °C / Reflux
  • 6
  • [ 64-17-5 ]
  • [ 408328-42-7 ]
  • ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With sulfuric acid at 26℃; for 10h; Reflux; 1.3 Step 3: Preparation of ethyl l-(4-nitrophenyl)cvclopropanecarboxylateTo a stirred solution of l-(4-nitrophenyl) cyclopropanecarbonitrile (30 g, 0.1470 mol) in ethyl alcohol (300 mL, lOv/w) was added Sulfuric acid (60mL, 2v/w) at 25-30 °C.After stirring at reflux temperature for lOh, reaction mixture was concentrated and poured in to ice cold water to get solid. Filteration afforded 30 g of title compound in 86 % yield.
  • 7
  • [ 935-44-4 ]
  • ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate [ No CAS ]
  • 8
  • [ 1308814-98-3 ]
  • [ 1308815-00-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2: ethanol / 15 h / 80 °C
  • 9
  • [ 1308814-98-3 ]
  • [ 1308815-01-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2: ethanol / 15 h / 80 °C 3: chloroform / 3 h / 65 °C
Multi-step reaction with 4 steps 1.1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2.1: potassium carbonate / tetrahydrofuran / 1 h / 10 - 25 °C 3.1: n-butyllithium / i-Amyl alcohol; hexane; tetrahydrofuran / -78 °C / Inert atmosphere 3.2: 1 h / -78 - 20 °C 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / 4 h / 10 - 15 °C / Inert atmosphere
  • 10
  • [ 1308814-98-3 ]
  • [ 1308815-03-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2: ethanol / 15 h / 80 °C 3: chloroform / 3 h / 65 °C 4: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C
Multi-step reaction with 5 steps 1.1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2.1: potassium carbonate / tetrahydrofuran / 1 h / 10 - 25 °C 3.1: n-butyllithium / i-Amyl alcohol; hexane; tetrahydrofuran / -78 °C / Inert atmosphere 3.2: 1 h / -78 - 20 °C 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / 4 h / 10 - 15 °C / Inert atmosphere 5.1: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C
  • 11
  • [ 1308814-98-3 ]
  • [ 1308815-04-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2: ethanol / 15 h / 80 °C 3: chloroform / 3 h / 65 °C 4: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C 5: pyridine / dichloromethane / 4 h / 10 - 30 °C
Multi-step reaction with 6 steps 1.1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2.1: potassium carbonate / tetrahydrofuran / 1 h / 10 - 25 °C 3.1: n-butyllithium / i-Amyl alcohol; hexane; tetrahydrofuran / -78 °C / Inert atmosphere 3.2: 1 h / -78 - 20 °C 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / 4 h / 10 - 15 °C / Inert atmosphere 5.1: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C 6.1: pyridine / dichloromethane / 4 h / 10 - 30 °C
  • 12
  • [ 1308814-98-3 ]
  • [ 1308815-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2: ethanol / 15 h / 80 °C 3: chloroform / 3 h / 65 °C 4: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C 5: pyridine / dichloromethane / 4 h / 10 - 30 °C 6: lithium borohydride / tetrahydrofuran / 15 h / 40 - 45 °C
Multi-step reaction with 7 steps 1.1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2.1: potassium carbonate / tetrahydrofuran / 1 h / 10 - 25 °C 3.1: n-butyllithium / i-Amyl alcohol; hexane; tetrahydrofuran / -78 °C / Inert atmosphere 3.2: 1 h / -78 - 20 °C 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / 4 h / 10 - 15 °C / Inert atmosphere 5.1: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C 6.1: pyridine / dichloromethane / 4 h / 10 - 30 °C 7.1: lithium borohydride / tetrahydrofuran / 15 h / 40 - 45 °C
  • 13
  • [ 1308814-98-3 ]
  • [ 1308815-09-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2: ethanol / 15 h / 80 °C 3: chloroform / 3 h / 65 °C 4: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C 5: pyridine / dichloromethane / 4 h / 10 - 30 °C 6: lithium borohydride / tetrahydrofuran / 15 h / 40 - 45 °C 7: carbon tetrabromide; triphenylphosphine / dichloromethane / 4 h / 10 - 45 °C
Multi-step reaction with 8 steps 1.1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2.1: potassium carbonate / tetrahydrofuran / 1 h / 10 - 25 °C 3.1: n-butyllithium / i-Amyl alcohol; hexane; tetrahydrofuran / -78 °C / Inert atmosphere 3.2: 1 h / -78 - 20 °C 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / 4 h / 10 - 15 °C / Inert atmosphere 5.1: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C 6.1: pyridine / dichloromethane / 4 h / 10 - 30 °C 7.1: lithium borohydride / tetrahydrofuran / 15 h / 40 - 45 °C 8.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 4 h / 10 - 45 °C
  • 14
  • [ 1308814-98-3 ]
  • [ 1308814-51-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2: ethanol / 15 h / 80 °C 3: chloroform / 3 h / 65 °C 4: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C 5: pyridine / dichloromethane / 4 h / 10 - 30 °C 6: lithium borohydride / tetrahydrofuran / 15 h / 40 - 45 °C 7: carbon tetrabromide; triphenylphosphine / dichloromethane / 4 h / 10 - 45 °C 8: water; tetrahydrofuran / 4 h / 25 - 30 °C
Multi-step reaction with 9 steps 1.1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2.1: potassium carbonate / tetrahydrofuran / 1 h / 10 - 25 °C 3.1: n-butyllithium / i-Amyl alcohol; hexane; tetrahydrofuran / -78 °C / Inert atmosphere 3.2: 1 h / -78 - 20 °C 4.1: triphenylphosphine; di-isopropyl azodicarboxylate / 4 h / 10 - 15 °C / Inert atmosphere 5.1: methylamine / water; tetrahydrofuran / 15 h / 10 - 30 °C 6.1: pyridine / dichloromethane / 4 h / 10 - 30 °C 7.1: lithium borohydride / tetrahydrofuran / 15 h / 40 - 45 °C 8.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 4 h / 10 - 45 °C 9.1: water; tetrahydrofuran / 4 h / 25 - 30 °C
  • 15
  • [ 1308814-98-3 ]
  • [ 1308815-10-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2: potassium carbonate / tetrahydrofuran / 1 h / 10 - 25 °C
  • 16
  • [ 1308814-98-3 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: tin(II) chloride hydrate / ethyl acetate / 4 h / 25 - 75 °C 2.1: potassium carbonate / tetrahydrofuran / 1 h / 10 - 25 °C 3.1: n-butyllithium / i-Amyl alcohol; hexane; tetrahydrofuran / -78 °C / Inert atmosphere 3.2: 1 h / -78 - 20 °C
  • 17
  • [ 5445-26-1 ]
  • [ 106-93-4 ]
  • [ 1308814-98-3 ]
YieldReaction ConditionsOperation in experiment
38% With sodium hydride In N,N-dimethyl-formamide at 55℃; for 3h; Cooling with ice; 7.1 20 g of ethyl 4-nitrophenylacetate are dissolved in 30 ml of DMF and added dropwise to a suspension of 4 g of sodium hydride in 20 ml of DMF with ice-cooling. 8.5 ml of dibromoethane are subsequently added, and the mixture is stirred at 55° C. for 1 h. A further 5 g of sodium hydride and 8.5 ml of dibromoethane are added with ice-cooling, and the mixture is then stirred at 50° C. for 2 h. After cooling, the reaction mixture is stirred into a mixture of 100 ml of 1 N hydrochloric acid and 200 g of ice. The mixture is washed four times with 100 ml of diethyl ether each time, the combined organic phases once with 100 ml of sodium chloride solution, dried over sodium sulfate and, after filtration, evaporated to dryness in vacuo. The residue is purified by column chromatography (reversed phase). Yield: 8.5 g (38%) of ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate; LC-MS retention time: 2.01 min (“nonpolar” gradient);1H NMR (500 MHz, DMSO-d6/TFA-d1): δ [ppm] 8.14 (d, J=8.9, 2H), 7.60 (d, J=8.9, 2H), 4.03 (q, J=7.0, 2H), 1.56 (q, J=4.1, 2H), 1.26 (q, J=4.3, 2H), 1.08 (t, J=7.0, 3H).
27% Stage #1: ETHYL 4-NITROPHENYLACETATE With sodium hydride In N,N-dimethyl-formamide at 20℃; for 1h; Cooling with ice; Stage #2: ethylene dibromide In N,N-dimethyl-formamide at 0 - 20℃; for 1.5h; 1A Synthesis of compound T-41 In a 50 mL round-bottomed flask ethyl-4-nitrophenylacetate (2.09 g, 10 mmol) was dissolved in DMF (15 mL). Added was NaH (60%, 840 mg, 21 mmol, 2.1 equiv) with ice- cooling, and then the solution was warmed to room temperature and stirred for 1 h. The mixture was cooled back to 0°C and dibromoethane (1.72 mL, 20 mmol, 2.0 equiv) was added. The reaction was stirred at the same temperature for 30 mins, and then at room temperature for 1 h. The mixture was then carefully quenched with hfeO and extracted with CH2CI2 (2x30 mL). The combined organics were dried (MgS0 ) and evaporated. The residue was purified via column chromatography (pentane/Et.20) to afford the title compound T-41 as a colorless solid (632 mg, 27%).
25.5% Stage #1: ETHYL 4-NITROPHENYLACETATE With sodium hydride In N,N-dimethyl-formamide at 20 - 30℃; for 1h; Cooling with ice; Inert atmosphere; Stage #2: ethylene dibromide In N,N-dimethyl-formamide at 0 - 30℃; for 1.5h; Inert atmosphere; Step 1. Preparation of intermediate Z12-1 Under an ice bath, NaH (60%, 8.40g, 210mmol, 2.1equiv) was added in batches to a DMF (15mL) solution of ethyl 4-nitro-phenylacetate (21g, 100mmol),Then the mixture was warmed to room temperature, and the reaction was stirred for 1 h. The mixture was cooled to 0°C and then dibromoethane (1.72mL, 20mmol, 2.0equiv) was added. The reaction solution was stirred at zero for 30 minutes, and then raised to room temperature and stirred for 1 hour. After the reaction is completed, the mixture is slowly quenched by adding water,It was extracted with DCM, and the combined organic phase was dried over anhydrous magnesium sulfate, filtered and spin-dried.The crude product was separated and purified by a silica gel column to obtain Z12-1 (6.0 g, 25.5 mmol, 25.5% yield).
3 g Stage #1: ETHYL 4-NITROPHENYLACETATE With sodium hydride In N,N-dimethyl-formamide; mineral oil at 35℃; for 0.333333h; Cooling with ice; Stage #2: ethylene dibromide In N,N-dimethyl-formamide; mineral oil at 35℃; for 1.5h; Cooling with ice; 145.A A)
ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate A) ethyl 1-(4-nitrophenyl)cyclopropanecarboxylate To a solution of ethyl (4-nitrophenyl)acetate (5.0 g) in N,N-dimethylformamide (100 mL) was added sodium hydride (60% in mineral oil, 1.9 g) in an ice bath, and the mixture was stirred at room temperature for 20 min. To the reaction mixture was added 1,2-dibromoethane (4.1 mL) in an ice bath, and the mixture was stirred at the same temperature for 30 min, and the at room temperature for 1 hr. The reaction mixture was colled to 0°C, water was added thereto, and the mixture was extracted with ethyl acetate. The obtained organic layer was washed with saturated brine, and dried over anhydrous sodium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (hexane/ethyl acetate) to give the title compound (3.0 g). 1H NMR (400 MHz, DMSO-d6) δ 1.10 (3H, t, J = 7.1 Hz), 1.26-1.33 (2H, m), 1.54-1.59 (2H, m), 4.05 (2H, q, J = 7.1 Hz), 7.60-7.67 (2H, m), 8.14-8.20 (2H, m).

  • 18
  • [ 1308814-98-3 ]
  • [ 854821-21-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: water; sodium hydroxide / ethanol / 10 - 35 °C 2: hydrogen / ethanol / 10 - 35 °C / 760.05 Torr
  • 19
  • [ 1308814-98-3 ]
  • [ 1462280-70-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: water; sodium hydroxide / ethanol / 10 - 35 °C 2: hydrogen / ethanol / 10 - 35 °C / 760.05 Torr 3: acetic acid / isopropyl alcohol / 1 h / 150 °C / Microwave irradiation
  • 20
  • [ 5445-26-1 ]
  • [ 247129-88-0 ]
  • [ 1308814-98-3 ]
YieldReaction ConditionsOperation in experiment
92% With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 21℃; for 12h; General Procedure A: for aryl / heteroaryl acetates substrate’s cyclopropanation General procedure: To a 5 mL Schlenk tube were added aryl / heteroaryl acetates 3 (1.0 mmol, 1.0 equiv.), vinyl diphenylsulfonium triflate (434.4 mg, 1.2 mmol, 1.2 equiv.) and DMSO (5 mL). The mixture was stirred at room temperature for 2 min and to the mixture was added DBU (456 mg, 3 mmol, 3.0 equiv.). The mixture was stirred for 12 hours at room temperature till the reaction was complete. To the resulting mixture was added saturated ammonium chloride solution (25 mL), and the mixture was then extracted with EtOAc (3 x 150 mL). The combined organic layers were washed with H2O (2 x 30 mL), dried with anhydrous sodium sulfate. After concentration, product 4 was purified using column chromatography on silica gel using an appropriate eluent.
  • 21
  • [ 1308814-98-3 ]
  • [ 2230471-20-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: palladium 10% on activated carbon; hydrogen / ethanol; ethyl acetate 2.1: dichloromethane / 1 h / Inert atmosphere 2.2: 20 °C
  • 22
  • [ 1308814-98-3 ]
  • [ 2230470-90-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: palladium 10% on activated carbon; hydrogen / ethanol; ethyl acetate 2.1: dichloromethane / 1 h / Inert atmosphere 2.2: 20 °C 3.1: water; potassium hydroxide / methanol / 50 °C
  • 23
  • [ 104-03-0 ]
  • [ 1308814-98-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sulfuric acid / 16 h / 80 °C / Inert atmosphere 2.1: sodium hydride / N,N-dimethyl-formamide / 1 h / 20 - 30 °C / Cooling with ice; Inert atmosphere 2.2: 1.5 h / 0 - 30 °C / Inert atmosphere
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1308814-98-3 ]

Aryls

Chemical Structure| 7598-70-1

[ 7598-70-1 ]

Diethyl 2-(4-nitrobenzyl)malonate

Similarity: 0.90

Chemical Structure| 14318-64-0

[ 14318-64-0 ]

Ethyl 2-(3-nitrophenyl)acetate

Similarity: 0.88

Chemical Structure| 19910-33-9

[ 19910-33-9 ]

2-(4-Nitrophenyl)propanoic acid

Similarity: 0.84

Chemical Structure| 59803-35-9

[ 59803-35-9 ]

Diethyl 2-(2-nitrobenzyl)malonate

Similarity: 0.83

Chemical Structure| 31912-02-4

[ 31912-02-4 ]

Ethyl 2-(2-nitrophenyl)acetate

Similarity: 0.83

Esters

Chemical Structure| 7598-70-1

[ 7598-70-1 ]

Diethyl 2-(4-nitrobenzyl)malonate

Similarity: 0.90

Chemical Structure| 14318-64-0

[ 14318-64-0 ]

Ethyl 2-(3-nitrophenyl)acetate

Similarity: 0.88

Chemical Structure| 59803-35-9

[ 59803-35-9 ]

Diethyl 2-(2-nitrobenzyl)malonate

Similarity: 0.83

Chemical Structure| 31912-02-4

[ 31912-02-4 ]

Ethyl 2-(2-nitrophenyl)acetate

Similarity: 0.83

Chemical Structure| 52119-38-7

[ 52119-38-7 ]

Ethyl 3-(3-nitrophenyl)-3-oxopropanoate

Similarity: 0.81

Nitroes

Chemical Structure| 7598-70-1

[ 7598-70-1 ]

Diethyl 2-(4-nitrobenzyl)malonate

Similarity: 0.90

Chemical Structure| 14318-64-0

[ 14318-64-0 ]

Ethyl 2-(3-nitrophenyl)acetate

Similarity: 0.88

Chemical Structure| 19910-33-9

[ 19910-33-9 ]

2-(4-Nitrophenyl)propanoic acid

Similarity: 0.84

Chemical Structure| 59803-35-9

[ 59803-35-9 ]

Diethyl 2-(2-nitrobenzyl)malonate

Similarity: 0.83

Chemical Structure| 31912-02-4

[ 31912-02-4 ]

Ethyl 2-(2-nitrophenyl)acetate

Similarity: 0.83