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CAS No. : | 155694-84-1 | MDL No. : | MFCD22573024 |
Formula : | C9H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UPVDTZDVDGTUEP-UHFFFAOYSA-N |
M.W : | 179.17 | Pubchem ID : | 21782322 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.42 |
TPSA : | 62.89 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) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 1.51 |
Log Po/w (XLOGP3) : | 1.64 |
Log Po/w (WLOGP) : | 2.11 |
Log Po/w (MLOGP) : | 0.91 |
Log Po/w (SILICOS-IT) : | 0.47 |
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) : | -2.19 |
Solubility : | 1.15 mg/ml ; 0.0064 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.478 mg/ml ; 0.00267 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.5 |
Solubility : | 0.567 mg/ml ; 0.00316 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.82 |
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 |
---|---|---|
70% | Stage #1: With ozone In methanol; dichloromethane at -78℃; for 3 h; Stage #2: With dimethylsulfide In methanol; dichloromethane at 20℃; |
Example 22 Preparation of 1-(4-methyl-2-nitrophenyl)ethan-1-one (C84) To a reaction flask were added 4-methyl-2-nitro-1-(prop-1-en-2-yl)benzene (11.4 g, 64.3 mmol), dichloromethane (292 mL), and methanol (29.2 mL). The reaction mixture was cooled to -78° C. Ozone was bubbled into the reaction mixture, and the reaction mixture was stirred at -78° C. for 3 hours. The reaction mixture was flushed with nitrogen. Dimethylsulfide (14.0 mL, 189 mmol) was added, and the reaction mixture was allowed to stir and warm to room temperature overnight. The reaction was concentrated. Purification by flash column chromatography using ethyl acetate/hexanes as eluent provided the title compound as an oil (8.90 g, 70percent): 1H NMR (300 MHz, CDCl3) δ 7.85 (dd, J=1.7, 0.8 Hz, 1H), 7.50 (ddd, J=7.8, 1.7, 0.8 Hz, 1H), 7.35 (dd, J=7.7, 0.9 Hz, 1H), 2.53 (s, 3H), 2.48 (s, 3H). |
70% | Stage #1: With ozone In methanol; dichloromethane at -78℃; for 3 h; Stage #2: With dimethylsulfide In methanol; dichloromethane at 20 - 24℃; Inert atmosphere |
To a reaction flask were added 4-methyl-2-nitro-1-(prop-1-en-2-yl)benzene (11.4 g, 64.3 mmol), dichloromethane (292 mL), and methanol (29.2 mL). The reaction mixture was cooled to -78 °C. Ozone was bubbled into the reaction mixture, and the reaction mixture was stirred at -78 °C for 3 hours. The reaction mixture was flushed with nitrogen. Dimethylsulfide (14.0 mL, 189 mmol) was added, and the reaction mixture was allowed to stir and warm to room temperature overnight. The reaction was concentrated. Purification by flash column chromatography using ethyl acetate/hexanes as eluent provided the title compound as an oil (8.90 g, 70percent) : 1H NMR (300 MHz, CDCI3) δ 7.85 (dt, J = 2.0, 1.0 Hz, 1H), 7.50 (ddt, J = 7.8, 1.7, 0.8 Hz, 1H), 7.35 (dd, J = 7.7, 0.9 Hz, 1H), 2.57 - 2.51 (m, 3H), 2.49 (q, J = 0.9 Hz, 3H). |
70% | With ozone In methanol; dichloromethane at -78℃; for 3 h; Inert atmosphere | Example 15 Preparation of 1-(4-methyl-2-nitrophenyl)ethan-1-one (C55) To a reaction flask were added 4-methyl-2-nitro-1-(prop-1-en-2-yl)benzene (11.4 g, 64.3 mmol), dichloromethane (292 mL), and methanol (29.2 mL). The reaction mixture was cooled to -78° C. Ozone was bubbled into the reaction mixture, and the reaction mixture was stirred at -78° C. for 3 hours. The reaction mixture was flushed with nitrogen. Dimethylsulfide (14.0 mL, 189 mmol) was added, and the reaction mixture was allowed to stir and warm to room temperature overnight. The reaction was concentrated. Purification by flash column chromatography using ethyl acetate/hexanes as eluent provided the title compound as an oil (8.90 g, 70percent): 1H NMR (300 MHz, CDCl3) δ 7.85 (dt, J=2.0, 1.0 Hz, 1H), 7.50 (ddt, J=7.8, 1.7, 0.8 Hz, 1H), 7.35 (dd, J=7.7, 0.9 Hz, 1H), 2.57-2.51 (m, 3H), 2.49 (q, J=0.9 Hz, 3H). |
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