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CAS No. : | 17061-63-1 | MDL No. : | MFCD14583080 |
Formula : | C9H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DATDKKQVOOSHGC-UHFFFAOYSA-N |
M.W : | 165.19 | Pubchem ID : | 14906816 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.1 |
TPSA : | 38.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.52 cm/s |
Log Po/w (iLOGP) : | 1.83 |
Log Po/w (XLOGP3) : | 1.11 |
Log Po/w (WLOGP) : | 0.79 |
Log Po/w (MLOGP) : | 1.37 |
Log Po/w (SILICOS-IT) : | 1.53 |
Consensus Log Po/w : | 1.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.67 |
Solubility : | 3.54 mg/ml ; 0.0214 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.51 |
Solubility : | 5.13 mg/ml ; 0.031 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.92 |
Solubility : | 0.198 mg/ml ; 0.0012 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
87% | at 20℃; for 0.5 h; Microwave irradiation; Sealed tube | General procedure: General procedure for the 1,4-dioxane mediated transamidation of amides with an amine under microwave. An oven-dried 10-mL microwave reaction vial containing a Teflon-coated magnetic stir bar was charged with carboxamide (1 mmol), amine (1 mmol), and dioxane (2 ml) (undried). The vessel was sealed with a plastic microwave septum, stirred at room temperature for 5 min and then placed into the MW cavity for a specified temperature and time. After the completion of reaction (TLC), the mixture was cooled to room temperature; distilled water (10 mL) was added to it and then extracted with ethyl acetate (3 10 mL). The combined organic phase was dried over anhydrous Na2SO4, filtered and then concentrated using a rotary vacuum evaporator. The crude product was purified by column chromatography using a mixture of ethyl acetate/n-hexane (10–20percent of ethyl acetate depending upon the product) as an eluent |
81% | With [Ru-NHC] In toluene at 110℃; for 8 h; Inert atmosphere; Schlenk technique; Sealed tube | General procedure: A mixture of amide (5mmol), amine (5mmol), [Ru–NHC] complex (0.5molpercent) and toluene (5mL) was stirred in a sealed tube under nitrogen atmosphere at 110°C for 8h. After cooling down to room temperature, the reaction solvent was removed under vacuum. After removal of the solvent, the crude reaction mixture was dissolved in CH2Cl2 and purified by column chromatography on silica gel (200–400mesh) eluting with heptane:ethanol [25:1] to give corresponding amides as a white solid. The yields are mentioned in Tables 3–5. The product was confirmed by NMR spectroscopy. Reported isolated yields are an average of two runs. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | at 150℃; for 12 h; | To a stirred solution of 4-methoxybenzylamine (3.93 mL, 30 mmol) was added ethyl formate (2.45 mL, 24.2 mmol). The reaction mixture was stirred and heated at 150 °C for 12 h. The reaction mixture was cooled to room temperature and the precipitate was collected by filtration, dried and washed with ethyl ether to give 5b as a white solid (4.4 g). Yield: 88percent; mp 79-80 °C; IR (KBr) cm-1: 3286 (s, N-H); 3012 (m, C-H); 2943-2834 (m, C-H); 1645 (s, CO). 1H NMR (400 MHz, DMSO-d6) δ: 3.73 (s, 3H, OCH3); 4.22 (d, 2H, CH2-NH); 6.89 (d, 2H, H3 + H5, J3-2 = J5-6 = 8.5 Hz); 7.19 (d, 2H, H2 + H6); 8.1 (s, 1H, H-CO); 8.43 (s, 1H, CH2-NH); Elemental Analysis for C9H11NO2 Calcd/Found (percent): C: 65.45/65.07; H: 6.66/6.37; N: 8.48/8.29. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | at 50℃; for 1.5 h; | General procedure: Typical procedure for formylation of amines After the hydrosilylation of CO2 with 1a was completed, piperidine (4a, 1 mmol) was added to the reaction solution of dimethylphenylsilyl formate (2a) and the reaction mixture was vigorously stirred at 50 °C for 1 h. The conversion and the yield of the products were determined by GC and 1H NMR analyses. The formamides were confirmed by the comparison of their GC retention times and GC mass spectra. A typical procedure for isolation of formamides is as follows: After the hydrosilylation of CO2 with 1a was completed, acetonitrile was removed by evaporation, followed by addition of n-hexane (2 mL). Catalysts (Rh2(OAc)4 and K2CO3) were insoluble in n-hexane and separated by filtration. Then, 4e (1 mmol) was added to the filtrate, and the mixture was vigorously stirred at 50 °C for 1 h. n-Hexane was evaporated, and white precipitates obtained were washed with n-hexane and extracted with toluene. Evaporation of toluene afforded analytically pure N-benzylformamide (5e, 35percent yield). |
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