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CAS No. : | 2199-50-0 | MDL No. : | MFCD01006756 |
Formula : | C8H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KCDURADJPCIWEU-UHFFFAOYSA-N |
M.W : | 153.18 | Pubchem ID : | 12586753 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.85 |
TPSA : | 42.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 1.99 |
Log Po/w (XLOGP3) : | 1.33 |
Log Po/w (WLOGP) : | 1.5 |
Log Po/w (MLOGP) : | 0.71 |
Log Po/w (SILICOS-IT) : | 2.01 |
Consensus Log Po/w : | 1.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.77 |
Solubility : | 2.63 mg/ml ; 0.0171 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.82 |
Solubility : | 2.34 mg/ml ; 0.0153 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.46 |
Solubility : | 0.532 mg/ml ; 0.00348 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
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 sulfuric acid | ||
Multi-step reaction with 2 steps 1: aqueous NaOH 2: ethanolic H2SO4 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diethyl ether; ammonia Erhitzen des Reaktionsprodukts mit Essigsaeure und <NH4>2CO3; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid for 144h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With ethylene glycol In benzene for 0.25h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With ethylene glycol In benzene for 0.25h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Rk. mit Quadratsaeure (1,2-Dihydroxy-cyclobutendion) -> undefinierten Farbstoff; S. 154; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2-Cyano-laevulinsaeure-ethylester, A., Raney-Ni; Hydrierung; 100 kg/ cm2; 100grad; neben 2-Aminomethyl-4-hydroxy-valeriansaeure-ethylester (II); | ||
2-Cyan-laevulinsaeureethylester, Raney-Ni, A. ; Hydrierung, 20grad, 100 at; | ||
5-Methyl-3-pyrrolidincarbonsaeure-ethylester (XI), Pd-Kohle, p-Cumol; Erhitzen; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With triethylamine In toluene at 110℃; for 72h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With silver fluoride In acetonitrile at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: ethanolic KOH 2: methanol; diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diethyl ether; ethanol; NH3 / Erwaermen des Reaktionsprodukts mit konz. H2SO4 auf 50grad 2: ethanolic H2SO4 | ||
Multi-step reaction with 3 steps 1: diethyl ether; ethanol; NH3 / Erwaermen des Reaktionsprodukts mit konz. H2SO4 auf 50grad 2: aqueous NaOH 3: ethanolic H2SO4 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: ethyl 5-methyl-1H-pyrrole-3-carboxylate With sodium hydride In N,N-dimethyl-formamide at 20℃; for 0.5h; Stage #2: With chloroamine In diethyl ether; N,N-dimethyl-formamide for 1.5h; | 2 Example 2 Ethyl 1-amino-5-methyl-1H-pyrrole-3-carboxylate Sodium hydride (960 mg) was added gradually to anhydrous dimethylformamide (40mL) solution of the compound (3.1 g) produced in Example 1 under argon gas atmosphere at room temperature, and stirred for 30 minutes. Diethyl ether solution (160 mL) of 0.15 M monochloroamine (see,) was dropped to the resultant mixture taking 1 hour, and is stirred for 30 minutes. The reaction solution was cooled into 0°C, a saturated sodium thiosulfate was added thereto, and was extracted with diethyl ether. The extracted solution was washed by a saturated solution of sodium chloride, and concentrated under reduced pressure after drying with anhydrous magnesium sulfate. The obtained residue was purified by silica gel chromatography (hexane:ethyl acetate=75:25→50:50), to thereby obtain a title compound (206 g) having the following physical properties. TLC: Rf 0.38 (hexane:ethyl acetate acetate=1:1); 1H-NMR(300 MHz, CDCl3):δ 7.26 (d, J=1.8 Hz, 1H), 6.22 (m, 1H), 4.59 (s, 2H), 4.23 (q, J=7.2 Hz, 2H), 2.21 (d, J=1.2 Hz, 3H), 1.31 (t, J=7.2 Hz, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium formate In ethanol at 20℃; for 18h; | 1 Example 1 Ethyl 5-methyl-1H-pyrrole-3-carboxylate Ammonium formate (2.7 g) and 10% palladium carbon (200 mg) were added to ethanol (40 mL) solution of ethyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate (4.0 g; see,)) under argon gas atmosphere at room temperature, and stirred for 18 hours. The reaction mixture was subjected to filtration with Celite (trade name), the filtrate was concentrated under reduced pressure. The residue is added with water, and was extracted two times with ethyl acetate. The extract was washed by a saturated solution of sodium chloride, and concentrated under reduced pressure after drying with anhydrous magnesium sulfate. The obtained residue was purified by silica gel column chromatography (hexane:ethyl acetate=70:30→45:55), to thereby obtain a title compound (3.0 g) having the following physical properties. TLC:Rf 0.50 (hexane:ethyl acetate=1:1); 1H-NMR(300 MHz, CDCl3):δ 8.10 (brs, 1H), 7.28 (m, 1H), 6.31 (m, 1H), 4.26 (q, J=7.2 Hz, 2H), 2.26 (d, J=0.9 Hz, 3H), 1.33 (t, J=6.9 Hz, 3H). | |
With ammonium formate In ethanol at 20℃; for 8h; Inert atmosphere; | 1 10% palladium carbon (anhydrous) (2.5 g) was suspended with ethanol (500 mL) under argon gas atmosphere. Ethyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate (50 g; see, Tetrahedron Letters, Vol. 35, No. 33, 5989-5992 (1994)) and ammonium formate (51 g) were added to the reaction mixture at room temperature, and it was stirred at room temperature for 8 hours. The reaction mixture was subjected to filtration with Celite (trade name), the filtrate was concentrated under reduced pressure. Water and ethyl acetate were added to the obtained residue, and the mixture was extracted with ethyl acetate. The organic layer was washed by water and a saturated aqueous solution of sodium chloride, and concentrated under reduced pressure after drying with anhydrous magnesium sulfate, to thereby obtain a title compound (40 g) having the following physical properties. TLC:Rf 0.32 (n-hexane/ethyl acetate=2/1); 1H-NMR(CDCl3): δ 8.10 (brs, 1H), 7.27 (m, 1H), 6.30 (m, 1H), 4.26 (q, J=7.2 Hz, 2H), 2.26 (d, J=0.9 Hz, 3H), 1.33 (t, J=7.2 Hz, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | Stage #1: ethyl 5-methyl-1H-pyrrole-3-carboxylate; ethylmagnesium bromide In tetrahydrofuran; diethyl ether at 0 - 50℃; for 30h; Stage #2: With ammonium chloride In tetrahydrofuran; diethyl ether; water at 0℃; | 5.1.54. 3-(5-Methyl-1H-pyrrol-3-yl)-pentan-3-ol (61) To a stirred solution of 60 (4.6 g, 30 mmol) in THF (60 mL) was added dropwise ethyl magnesium bromide (40 mL, 3.0 M/Et2O) at 0 °C and heated at 50 °C. After being stirred for 1 day, the reaction mixture was treated with ethyl magnesium bromide (60 mL, 3.0 M/Et2O) and stirred for another 6 h. The reaction mixture was cooled to 0 °C, poured into NH4Cl aq carefully at 0 °C and extracted with EtOAc. The organic layer was washed with water, brine, dried over MgSO4 and evaporated to give 61 (4.98 g, 99% yield) as a brown solid. TLC Rf = 0.80 (EtOAc/hexane, 1/2); 1H NMR (300 MHz, CDCl3) δ 7.70 (m, 1H), 6.53 (m, 1H), 5.79 (m, 1H), 2.25 (d, J = 0.7, 2H), 1.75 (q, J = 7.5 Hz, 4H), 0.85 (t, J = 7.5 Hz, 6H). |
Stage #1: ethyl 5-methyl-1H-pyrrole-3-carboxylate; ethylmagnesium bromide In tetrahydrofuran; diethyl ether at 50℃; Cooling with ice; Stage #2: With water; ammonium chloride In tetrahydrofuran; diethyl ether Cooling with ice; | 2 The compound prepared in Example1 (4.60g) was dissolved with tetrahydrofuran (60 mL). Ethyl magnesium bromide (3.0M diethylether solution, 40 mL) was added to the reaction mixture on ice bath, and the reaction mixture was stirred at 50°C overnight. The reaction mixture was cooled, poured into the mixture of ice and a saturated aqueous solution of ammonium chloride, and extracted with ethyl acetate. The organic layer was washed by water and a saturated aqueous solution of sodium chloride, and concentrated under reduced pressure after drying with anhydrous sodium sulfate, to thereby obtain a title compound (4.98 g) having the following physical properties. TLC:Rf 0.29 (n-hexane/ethyl acetate=2/1); 1H-NMR(CDCl3): δ 0.85 (t, J=7.4 Hz, 6 H), 1.74 (q, J=7.4 Hz, 4 H), 2.25 (d, J=0.7 Hz, 3 H), 5.62-5.94 (m, 1 H), 6.39-6.70 (m, 1 H), 7.71 (s, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With sodium hydride In dimethyl sulfoxide; mineral oil at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With sodium hydride In diethyl ether; dimethyl sulfoxide; mineral oil at 20℃; | |
50% | With sodium hydride In diethyl ether; dimethyl sulfoxide; mineral oil at 0℃; for 3.5h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: chloroamine; sodium hydride / diethyl ether; N,N-dimethyl-formamide; mineral oil / 0.25 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: chloroamine; sodium hydride / diethyl ether; N,N-dimethyl-formamide; mineral oil / 0.25 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: chloroamine; sodium hydride / diethyl ether; N,N-dimethyl-formamide; mineral oil / 0.25 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: ammonia / tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: ammonia / tetrahydrofuran / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: chloroamine; sodium hydride / diethyl ether; N,N-dimethyl-formamide; mineral oil / 0.25 h / 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: chloroamine; sodium hydride / diethyl ether; N,N-dimethyl-formamide; mineral oil / 0.25 h / 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: ammonia / tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: ammonia / tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran / 0 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: chloroamine; sodium hydride / diethyl ether; N,N-dimethyl-formamide; mineral oil / 0.25 h / 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: chloroamine; sodium hydride / diethyl ether; N,N-dimethyl-formamide; mineral oil / 0.25 h / 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: chloroamine; sodium hydride / diethyl ether; N,N-dimethyl-formamide; mineral oil / 0.25 h / 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrahydrofuran; diethyl ether / 30 h / 0 - 50 °C 1.2: 0 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 17.5 h / Reflux 3.1: tetrahydrofuran / 1 h / 0 °C 4.1: tetrahydrofuran; water / 1 h / 20 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0 °C 5.2: 0 °C 6.1: oxygen / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 130 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | Stage #1: ethyl 5-methyl-1H-pyrrole-3-carboxylate; methylmagnesium bromide In tetrahydrofuran; diethyl ether at 0 - 50℃; for 30h; Stage #2: With ammonium chloride In tetrahydrofuran; diethyl ether; water at 0℃; | 5.1.54. 3-(5-Methyl-1H-pyrrol-3-yl)-pentan-3-ol (61) General procedure: To a stirred solution of 60 (4.6 g, 30 mmol) in THF (60 mL) was added dropwise ethyl magnesium bromide (40 mL, 3.0 M/Et2O) at 0 °C and heated at 50 °C. After being stirred for 1 day, the reaction mixture was treated with ethyl magnesium bromide (60 mL, 3.0 M/Et2O) and stirred for another 6 h. The reaction mixture was cooled to 0 °C, poured into NH4Cl aq carefully at 0 °C and extracted with EtOAc. The organic layer was washed with water, brine, dried over MgSO4 and evaporated to give 61 (4.98 g, 99% yield) as a brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With sodium hydride In diethyl ether; dimethyl sulfoxide; mineral oil at 20℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 20 °C / Inert atmosphere 2: sodium hydroxide / tetrahydrofuran / 75 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 20 °C / Inert atmosphere 2.1: sodium hydroxide / tetrahydrofuran / 75 °C / Inert atmosphere 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap; N-ethyl-N,N-diisopropylamine / dichloromethane / 0.08 h / 0 °C / Inert atmosphere 3.2: Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 20 °C / Inert atmosphere 2.1: sodium hydroxide / tetrahydrofuran / 75 °C / Inert atmosphere 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap; N-ethyl-N,N-diisopropylamine / dichloromethane / 0.08 h / 0 °C / Inert atmosphere 3.2: Inert atmosphere 4.1: palladium diacetate; copper diacetate; potassium carbonate / 1,4-dioxane / 90 °C / Inert atmosphere; Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | Stage #1: ethyl 5-methyl-1H-pyrrole-3-carboxylate With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; Inert atmosphere; Stage #2: bromopentene In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: sodium hydroxide / water; tetrahydrofuran / 72 h / Inert atmosphere; Reflux 3.1: dmap; 1,1'-carbonyldiimidazole / acetonitrile / 50 °C / Inert atmosphere 3.2: 16 h / 50 °C / Inert atmosphere 4.1: potassium carbonate; palladium diacetate; copper diacetate; Trimethylacetic acid / 1,4-dioxane / 16 h / 100 °C / Schlenk technique; Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: sodium hydroxide / water; tetrahydrofuran / 72 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: sodium hydroxide / water; tetrahydrofuran / 72 h / Inert atmosphere; Reflux 3.1: dmap; 1,1'-carbonyldiimidazole / acetonitrile / 50 °C / Inert atmosphere 3.2: 16 h / 50 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
16 mg | With 1-hydroxy-pyrrolidine-2,5-dione; copper(l) iodide; potassium carbonate In dimethyl sulfoxide at 90℃; | 530 Compound 3049 according to Example 530 of the present invention was synthesized according to Scheme 102 below. In Scheme 102, CuI (2 mg, 0.05 eq),N-hydroxysuccinimide (3 mg 0.1 eq) and K2CO3 (59 mg, 2 eq) Dissolve in 2 mL of DMSO, ethyl 5-methyl-1H-pyrrole-3-carboxylate (30 mg, 1 eq) and iodobenzene (27 μL, 1.1 eq) was added,Stir at 90° C. overnight. After adding purified water, extracted with EA, dried over MgSO4, purified by MPLC (EA/Hexane), and purified by ethyl 5-methyl-1-phenyl-1H-pyrrole-3-carboxylate (ethyl 5-methyl-1-phenyl-1H -pyrrole-3-carboxylate, 16 mg) was obtained. |
Tags: 2199-50-0 synthesis path| 2199-50-0 SDS| 2199-50-0 COA| 2199-50-0 purity| 2199-50-0 application| 2199-50-0 NMR| 2199-50-0 COA| 2199-50-0 structure
[ 40611-76-5 ]
Methyl 5-methyl-1H-pyrrole-3-carboxylate
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