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CAS No. : | 1197943-55-7 | MDL No. : | MFCD18251689 |
Formula : | C12H12FNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JYYYQKMBSPASDL-UHFFFAOYSA-N |
M.W : | 237.23 | Pubchem ID : | 66920491 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.84 |
TPSA : | 51.32 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) : | -5.85 cm/s |
Log Po/w (iLOGP) : | 2.6 |
Log Po/w (XLOGP3) : | 2.67 |
Log Po/w (WLOGP) : | 2.91 |
Log Po/w (MLOGP) : | 1.78 |
Log Po/w (SILICOS-IT) : | 3.15 |
Consensus Log Po/w : | 2.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.12 |
Solubility : | 0.18 mg/ml ; 0.000757 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.4 |
Solubility : | 0.0945 mg/ml ; 0.000398 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.18 |
Solubility : | 0.0157 mg/ml ; 0.0000662 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.13 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
In xylenes; for 4.0h;Reflux; | To xylenes (150 mL) heated at reflux was added a solution of ethyl 2-azido-3-(5- fluoro-2-methoxyphenyl)acrylate (1.50 g, 5.66 mmol) in xylenes (50 mL). The mixture was heated at reflux for 4 hours, cooled to room temperature and concentrated to -1/5 original volume. The solution was cooled to -20 2C for 2 hours and the solids were collected by vacuum filtration. The solids were washed with cold xylenes and dried under vacuum to afford ethyl 7-fluoro-4-methoxy-1H-indole-2-carboxylate. Concentration of the mother liquor provided additional product. The solids were combined to afford the final product (0.75 g, 56%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | To a solution of ethyl 7-fluoro-4-methoxy-1 H-indole-2-carboxylate (1.00 g, 4.22 mmol) in ethanol was added KOH (473 mg, 8.43 mmol). The reaction was stirred at room temperature for 12 hours, cooled to 0 9C and acidified with 1 N HCI. The mixture was extracted with EtOAc and CH2CI2. The combined organic extracts were dried over Na2SO4, filtered and concentrated to afford the title compound (550 mg, 62%). |
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