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CAS No. : | 1735-91-7 | MDL No. : | MFCD00091534 |
Formula : | C9H6F3NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DUDZAZPWJFTDPV-UHFFFAOYSA-N |
M.W : | 249.14 | Pubchem ID : | 74433 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.81 |
TPSA : | 83.12 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.33 cm/s |
Log Po/w (iLOGP) : | 1.17 |
Log Po/w (XLOGP3) : | 2.1 |
Log Po/w (WLOGP) : | 3.39 |
Log Po/w (MLOGP) : | 1.61 |
Log Po/w (SILICOS-IT) : | 0.53 |
Consensus Log Po/w : | 1.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.7 |
Solubility : | 0.492 mg/ml ; 0.00197 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.48 |
Solubility : | 0.0833 mg/ml ; 0.000334 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.45 |
Solubility : | 0.888 mg/ml ; 0.00356 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.1 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P301+P312-P302+P352-P304+P340-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 |
---|---|---|
54% | Stage #1: With 1,10-Phenanthroline; platinum on carbon; hydrogen In ethanol at 20℃; Flow reactor; Green chemistry Stage #2: With acetic acid In ethanol at 20℃; Green chemistry |
General procedure: Ethanol (30 mL) wasadded to 2-nitrophenylacetic acid (300 mg, 1.66 mmol) and 1,10-phenanthroline (33 mg, 0.23 mmol) in a reaction flask. The resultant solutionwas pumped through the H-Cube Mini (5percent Pt/C, 20 C, flowrate 1.5 mL min1,H2 inlet pressure 610 bar) to near dryness. Then the reaction flask was rinsedwith ethanol (3 5 mL). The product eluant from the H-Cube was collected andconcentrated in vacuo to 1 mL, then diluted to 6 mL with ethanol. Glacialacetic acid (0.21 mL, 36.7 mmol) was added and the reaction mixture stirredovernight at room temperature. The reaction mixture was concentrated invacuo. The residue was dissolved in CH2Cl2 (10 mL) and washed with saturatedaqueous NaHCO3 (5 5 mL). The combined aqueous extracts were treated withconc. H2SO4 to pH 1 to precipitate the hydroxamic acid, which was filteredand washed with cold deionized water (10 mL). |
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