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CAS No. : | 23932-84-5 | MDL No. : | MFCD11053086 |
Formula : | C8H5FO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LRPVIFOWOOZXEW-UHFFFAOYSA-N |
M.W : | 152.12 | Pubchem ID : | 11171082 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 35.72 |
TPSA : | 26.3 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) : | -6.59 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 0.9 |
Log Po/w (WLOGP) : | 1.76 |
Log Po/w (MLOGP) : | 1.97 |
Log Po/w (SILICOS-IT) : | 2.59 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.75 |
Solubility : | 2.68 mg/ml ; 0.0176 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.04 |
Solubility : | 14.0 mg/ml ; 0.0917 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.84 |
Solubility : | 0.22 mg/ml ; 0.00145 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.59 |
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 |
---|---|---|
92% | With calcium carbonate In 1,4-dioxane; water for 2.5 h; Reflux | Example 15; 4-(3-(6-Fluoro-1-oxoisoindolin-2-yl)-2-methylphenyl)-7-(2-methoxyethoxy)-9H- pyrido[3,4-b]indole- 1-carboxamide; 1. 6-Fluoroisobenzofuran- 1 (3H)-one; A mixture of methyl 2-(bromomethyl)-5-fluorobenzoate (0.750 g, 3.04 mmol) and calcium carbonate (1.823 g, 18.21 mmol) in 1,4-dioxane (30 mL) and water (30.0 mL) was heated at reflux for 2.5 hr. The insoluble material was removed by filtration. The filtrate was concentrated under vacuum and then extracted with CH2CI2 (4 x 30 mL). The combined extract was dried over anhydrous MgSC . Removal of solvent under vacuum provided the desired product (0.423 g, 2.78 mmol, 92percent yield) as a white solid. |
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