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CAS No. : | 2475-82-3 | MDL No. : | MFCD02358893 |
Formula : | C9H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IGDCBHSYVIAATO-UHFFFAOYSA-N |
M.W : | 165.19 | Pubchem ID : | 7744486 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.58 |
TPSA : | 63.32 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) : | -5.74 cm/s |
Log Po/w (iLOGP) : | 1.25 |
Log Po/w (XLOGP3) : | 2.21 |
Log Po/w (WLOGP) : | 1.54 |
Log Po/w (MLOGP) : | 0.53 |
Log Po/w (SILICOS-IT) : | 1.29 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.49 |
Solubility : | 0.529 mg/ml ; 0.0032 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.17 |
Solubility : | 0.111 mg/ml ; 0.00067 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.19 |
Solubility : | 1.05 mg/ml ; 0.00638 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.19 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
38% | With dihydrogen peroxide; sodium hydroxide In water at 15 - 20℃; for 1 h; | NaOH (6.5 g, 162.5 mmol) was dissolved in distilled water (52 mL), cooled to below 30 ° C,5-Ethylindole-2,3-dione (2) (9.6 g, 54.8 mmol) was added slowly and dissolved with stirring.Ice bath was cooled to below 15 ° C, 30percent H2O2 was slowly dropped (15.6g), the control temperature at 15-20 ° C.The addition is complete, maintaining the temperature at 15-20 ° C, to continue the reaction 1h.Slowly dropping glacial acetic acid, adjusting the pH to 5-6, a yellow solid precipitated, the precipitated solid was collected by filtration, washed with a small amount of cold water, and dried.The crude product was recrystallized from EtOH / H2O = 1: 1 to give 3.4 g of a yellow solid in a yield of 38percent, |
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