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CAS No. : | 313337-34-7 | MDL No. : | MFCD11845609 |
Formula : | C9H6FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GDLCLHCOKQFBPI-UHFFFAOYSA-N |
M.W : | 179.15 | Pubchem ID : | 11579217 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 45.22 |
TPSA : | 53.09 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) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 1.4 |
Log Po/w (XLOGP3) : | 1.68 |
Log Po/w (WLOGP) : | 2.43 |
Log Po/w (MLOGP) : | 1.5 |
Log Po/w (SILICOS-IT) : | 2.29 |
Consensus Log Po/w : | 1.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.46 |
Solubility : | 0.628 mg/ml ; 0.0035 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.41 |
Solubility : | 0.698 mg/ml ; 0.0039 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.94 |
Solubility : | 0.208 mg/ml ; 0.00116 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 |
---|---|---|
100% | With potassium hydroxide In ethanol; water | Step B To a solution of KOH (13.04 g, 0.232 mol) in 14percent H2O/EtOH (50 ml) was added 4-fluoro-7-cyanoindole (900 mg, 5.60 mmol). The resulting mixture was refluxed for 12 hours, slowly cooled to room temperature, and concentrated in vacuo to about 30 ml. The residue was acidified to pH 2 with HCl (~5.5 N aq.). The precipitate was filtered, washed with excess of water, and dried under high vacuum to afford 4-fluoro-7-carboxyindole as a white solid (100percent conversion). The material was used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | Stage #1: With n-butyllithium In tetrahydrofuran at -78 - 5℃; for 0.5 h; Stage #2: at -78 - 20℃; for 0.25 h; |
492 mg (2.30 mmol) of 7-bromo-4-fluoro-1H-indole were dissolved in 14 ml THF. The reaction mixture was cooled to -78° C. and 4.31 ml of a 1.6 M butyl lithium solution in hexane were added under nitrogen in such a way, that the temperature did not exceed a maximum of -70° C. The yellow solution was stirred at 0 to 5° C. after complete addition for 30 min. The reaction mixture was cooled to -78° C. and dry ice was added. The reaction mixture was warmed to rt, stirred for 15 min and poured onto 100 ml water. The aqueous layer was washed twice with diethyl ether, acidified with 1N aqueous HCl solution and extracted twice with DCM. The combined organic layers were washed with saturated aqueous sodium chloride solution, dried over sodium sulfate, filtered and the solvent was evaporated. The crude residue was stirred with hexane for 15 min, filtered and dried to yield 328 mg (80percent) of 4-fluoro-1H-indole-7-carboxylic acid as an off-white solid. MS (ISP) 177.9 (M-H)-. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | at 20℃; for 0.5 h; | To a suspension of 4-fluoro-7-carboxyindole in a mixture of MeOH (18 ml)/PhH (62 ml) was added (trimethylsilyl)diazomethane (8.8 ml, 17.6 mmol, 2 M in hexane). The resulting mixture was stirred at room temperature for 30 min., quenched with excess acetic acid and evaporated in vacuo. The crude oily material was purified by flash chromatography using a gradient elution (Hexane to 10percent EtOAc/Hexane) to afford 4-fluoro-7-carbomethoxy indole as a white solid (1.04 g, 83percent two steps). |
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