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CAS No. : | 150560-58-0 | MDL No. : | MFCD02947184 |
Formula : | C11H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LFNQRSQKXQFHDB-UHFFFAOYSA-N |
M.W : | 189.21 | Pubchem ID : | 589802 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.74 |
TPSA : | 46.17 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) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 1.48 |
Log Po/w (XLOGP3) : | 1.96 |
Log Po/w (WLOGP) : | 1.37 |
Log Po/w (MLOGP) : | 1.08 |
Log Po/w (SILICOS-IT) : | 2.48 |
Consensus Log Po/w : | 1.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.5 |
Solubility : | 0.6 mg/ml ; 0.00317 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.55 |
Solubility : | 0.528 mg/ml ; 0.00279 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.6 |
Solubility : | 0.0472 mg/ml ; 0.000249 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-H319 | 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 |
---|---|---|
98.7% | at 20 - 30℃; for 2.16667 h; | To 294 g of 95percent sulfuric acid was added 41.2 g of isonitrosoaceto-p-isopropylanilide at room temperature. Then, the temperature was raised to 30 ° C. over 10 minutes, and the mixture was stirred at the same temperature for 2 hours. After completion of the reaction, the reaction solution was added dropwise to a separate vessel charged with 419 g of water, and the precipitate was filtered. Washed with 1,300 g of water and dried in a dryer at 60 ° C. to obtain 37.3 g of 5-isopropyl isatin. The yield was 98.7percent, the purity was 98.1 wtpercent, and the melting point was 137 to 140 ° C. In this example, the molar ratio of isonitrosoaceto-p-isopropylanilide to sulfuric acid is 1: 14.3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | at 80℃; for 0.416667 h; Cooling with ice | General procedure: A round-bottom flask is charged with concentrated sulfuric acid (33 ml) and is magnetically stirred at 50 °C open to the atmosphere. To the acid was added 2-[(benzyloxy)imino]-N-(4-n-hexylphenyl) (11 g, 32.5 mmole) in portions over 30 minutes. On completion of the addition the mixture was heated at 80 °C for an additional 10 minutes then allowed to cool to room temperature. The dark viscous solution was subsequently added in portions with rapid stirring to ice (750 ml). The crude product was isolated by vacuum filtration, and the filter cake washed with water. The crude product was dried under vacuum to give 6.3 g (85 percent) of an orange solid.#10;#10; |
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