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CAS No. : | 6636-06-2 | MDL No. : | MFCD02575359 |
Formula : | C11H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YEQVNAGNEONSTR-UHFFFAOYSA-N |
M.W : | 187.20 | Pubchem ID : | 226199 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 53.19 |
TPSA : | 53.09 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) : | -5.86 cm/s |
Log Po/w (iLOGP) : | 1.43 |
Log Po/w (XLOGP3) : | 2.23 |
Log Po/w (WLOGP) : | 2.38 |
Log Po/w (MLOGP) : | 1.36 |
Log Po/w (SILICOS-IT) : | 2.44 |
Consensus Log Po/w : | 1.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.85 |
Solubility : | 0.261 mg/ml ; 0.0014 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.98 |
Solubility : | 0.196 mg/ml ; 0.00105 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.5 |
Solubility : | 0.0592 mg/ml ; 0.000316 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.93 |
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 |
---|---|---|
59% | With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 2 h; | Was added to a mixed solvent of 1 mL of tetrahydrofuran, 0.5 mL of methanol and 0.5 mL of water5-phenylpyrrole-2-carboxylate (20 mg, 0.09 mmol)After stirring at room temperature, LiOH (4 mg, 0.18 mmol) was added,After 2 hours of stirring at room temperature, the TLC assay showed complete reaction,The solvent was removed by a rotary evaporator, and ice water was added to the reaction residue,Then adding 1 M HCl solution to acidify and filter to give the product 10 mg,Yield 59percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With sodium hydroxide In ethanol; water for 12 h; Reflux | General procedure: The appropriate trifluoroethanone 2 (1 equiv) was added to a solution of NaOH (3 equiv) in a H2O–EtOH mixture (1:1, 0.33 M). The resulting reaction mixture was refluxed for 12 h and cooled to r.t. A concentrated aqueous HCl solution (~12 M, 3 equiv) was added dropwise. The resulting precipitate was filtered off and washed with H2O. If no precipitation occurred, the reaction mixture was extracted with Et2O or EtOAc (3 x 100 mL). The combined organic layer was washed with brine, dried over MgSO4, filtered, and evaporated. If necessary, the acids could be purified by chromatography (hexanes–EtOAc, 1:1). |
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