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CAS No. : | 1201-93-0 | MDL No. : | MFCD00121193 |
Formula : | C11H13NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HUTKDPINCSJXAA-CMDGGOBGSA-N |
M.W : | 175.23 | Pubchem ID : | 5398495 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 53.48 |
TPSA : | 20.31 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) : | -5.86 cm/s |
Log Po/w (iLOGP) : | 2.21 |
Log Po/w (XLOGP3) : | 2.13 |
Log Po/w (WLOGP) : | 1.94 |
Log Po/w (MLOGP) : | 1.68 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 1.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.41 |
Solubility : | 0.679 mg/ml ; 0.00387 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.19 |
Solubility : | 1.14 mg/ml ; 0.00649 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.54 |
Solubility : | 0.502 mg/ml ; 0.00286 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.98 |
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 |
---|---|---|
97% | at 140℃; for 12 h; | In a 100 mL dry round bottom flask, acetophenone 1.08 g (9 mmol) of N,N-Dimethylformamide dimethyl acetal 3.9 mL (30 mmol) and 30 mL of xylene were added as a solvent. The mixture was refluxed at 140 ° C for 12 hours. After the TLC detection reaction was completed, the heating was stopped, the solvent was removed under reduced pressure, and the crude product was separated by flash column chromatography to give a pale yellow solid N,N-(dimethylamino)-1-phenyl enaminoketones 1.48 g (97percent yield). |
92% | Reflux | 2-1 1: Preparation of 3-dimethylamino-1- Yield: 92percent. Appearance: yellow solid. phenylprop-2-en-1-one (Protocol SA and 1H NMR: 2.93-3.14 (m, 6H); 5.73 (d, 1H, PC) J = 12.4 Hz); 7.38-7.49 (m, 3H); 7.82 (d, 1H, J = 12.4 Hz); 7.89 (d, 2H, J = 7.9 Hz).; Protocol SA:The appropriate ketone (acetophenone for Ex. 2-1; 4-trifluoroacetophenone for Ex. 2-2; 2-phenylacetophenone for Ex. 2-3; 2-acetylfuran for Ex. 2-5; para-acetylbiphenyl for Example 2-6; 3-trifluoromethylacetophenone 2.7) is dissolved in dimethyl acetal of N,N-dimethylformamide (1.2 to 1.5 eq.). The reaction mixture is stirred under reflux. The estimated reaction time varies between 24 and 48 hours. Satisfactory results were obtained in 24 hours. |
83% | at 115℃; for 20 h; | To a 100 mL round bottom flask, was added acetophenone (1.0 g, 0.0083 mol) followed by NN-dimethylformamide dimethyl acetal (1.48 g, 0.012 mol). The reaction mixture was stirred at 115 °C for 20 h. The reaction mixture was cooled to room temperature and ether was added to get the solid. The solid was collected by filtration to get the title compound [1.2 g, 83 percent]. JH NMR (300 MHz, CDC13): δ 7.89-7.86 (m, 2H), 7.80 (d, = 12.3 Hz, 1H), 7.44-7.39 (m, 3H), 5.72 (d, = 12.6 Hz, 1H), 3.11 (s, 3H), 2.91 (s, 3H); LC-MS: 176.0 [M+H]+. |
82% | at 150℃; for 20 h; Inert atmosphere | A mixture of acetophenone 1 (5.0 g, 41.66 mmol) and DMF-DMA (17.71 mL, 49.9 mmol) in DMF (10 mL) was heated to 150 0C under N2 atmosphere. After stirring for 2Oh at 150 0C, the reaction mixture was concentrated in vacuo. The resulting residue was triturated with diethyl ether, filtered and dried under high vacuum to obtain compound 2 (6 g, 82percent) as a yellow solid. TLC Rf = 0.5 (CHCl3 - MeOH, 7:3); 1H NMR (CDCl3) δ 7.88 (dd, J= 7.8, 1.5 Hz, 2H), 7.8 (d, J= 12.3 Hz, IH), 7.42 (m, 3H), 5.71 (d, J= 12.3 Hz, IH), 3.1 (s, 6H); MS (ES) mlz 176 (M + H)+. |
82% | at 150℃; for 20 h; Inert atmosphere | General procedure: A mixture of acetophenone 7a-7d (41.66 mmol) and DMF-DMA (49.9 mmol) in DMF (10 mL) was heated to 150 oC under N2 atmosphere. After being stirred for 20h at this temperature, the reaction mixture was concentrated in vacuo and the residue obtained was triturated with diethyl ether, filtered and dried under high vacuum to obtain compound 2a-2d (70-85percent) as a yellow solid. |
81% | for 14 h; Reflux | General procedure: To a mixture of acetone 14b (5.8 g, 100 mmol), inxylene (200 mL), was added dimethylformamide dimethylacetal (DMF-DMA, 11.9 g, 100 mmol)and the reaction refluxed for 15 h (monitored by TLC). The xylene was distilled off and the resultingsolid residue was purified by column chromatography using PE and EtOAc (6:1) as eluent to afford4-(dimethylamino)but-3-en-2-one 15b (4.3 g, 38percent) as a yellow oil. |
62% | for 21 h; Reflux | 5 g of acetophenone, 15 g of N, N-dimethylformamide dimethylacetal, and 60 ml of xylene were refluxed overnight (21 hours), a little raw material was not reacted and the reaction was stopped. The reaction solution was cooled and concentrated to remove xylene. 150 ml of petroleum ether was added to the residue, and a solid precipitated under stirring, followed by filtration to obtain 4.5 g of 3-dimethylamino-1-phenyl-prop-2-en-1-one as a yellow solid, 62percent. |
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