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CAS No. : | 110677-54-8 | MDL No. : | MFCD11110252 |
Formula : | C8H7NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ARNCZJZLEMLOBH-UHFFFAOYSA-N |
M.W : | 133.15 | Pubchem ID : | 19959504 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.62 |
TPSA : | 39.16 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) : | -5.95 cm/s |
Log Po/w (iLOGP) : | 1.54 |
Log Po/w (XLOGP3) : | 1.64 |
Log Po/w (WLOGP) : | 2.02 |
Log Po/w (MLOGP) : | 0.91 |
Log Po/w (SILICOS-IT) : | 1.73 |
Consensus Log Po/w : | 1.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.36 |
Solubility : | 0.575 mg/ml ; 0.00432 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.08 |
Solubility : | 1.12 mg/ml ; 0.00841 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.89 |
Solubility : | 0.17 mg/ml ; 0.00128 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.28 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | 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 |
---|---|---|
99% | With hydrogen;palladium 10% on activated carbon; In ethanol; under 2844.39 Torr; for 0.5h; | Preparation 106; 2. 3-Dihydro-<strong>[110677-54-8]benzofuran-6-ylamine</strong>; The product of preparation 105 (600mg, 4. 5mmol) and 10% Pd/C (600mg) was added to ethanol (10mL) and the mixture was stirred under 55psi of hydrogen gas for 30 minutes. The reaction mixture was then filtered through celite, washing through with dichloromethane and the filtrate was concentrated in vacuo to afford the title product as a clear crystalline solid in 99% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In ethanol; at 110℃; | EXAMPLE 48; [0235] This example illustrates a preparation of 2-(benzofuran-6-yl)-6- methoxyisoindolin-1-one in an embodiment of the invention. <n="95"/>; [0236] A mixture of ethyl 2-(bromomethyl)-5-methoxybenzoate (0.147 g, 0.538 mmol), <strong>[110677-54-8]6-aminobenzofuran</strong> (0.086 g, 0.645 mmol) and JV,JV-diisopropylethylamine (0.070 g, 0.538 mmol) in ethanol (8 mL) was heated in a sealed tube at 110 0C overnight. After cooling to room temperature, a solution of LiOH»H2O (0.068 g, 1.61 mmol) in water (ImL) was added, and the mixture was stirred overnight. The solid was collected by filtration, washed with ethanol, and dried to give 2-(benzofuran-6-yl)-6-methoxyisoindolin-l-one (0.046 g, 31%) as a yellow solid: mp 141-143 0C; 1H NMR (500 MHz, CDCl3) delta 8.14 (s, IH), 7.70-7.61 (m, 3H), 7.42 (m, 2H), 7.16 (dd, J= 8.3, 2.5 Hz, IH), 6.76 (m, IH), 4.86 (s, 2H), 3.90 (s, 3H); ESI MS m/z 280 [M + H]+. |