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CAS No. : | 1149388-51-1 | MDL No. : | MFCD26390065 |
Formula : | C9H5FN2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BWXKIOJKNHOIID-UHFFFAOYSA-N |
M.W : | 224.15 | Pubchem ID : | 67403309 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.22 |
TPSA : | 95.91 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) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 1.09 |
Log Po/w (XLOGP3) : | 1.42 |
Log Po/w (WLOGP) : | 1.81 |
Log Po/w (MLOGP) : | 0.68 |
Log Po/w (SILICOS-IT) : | 0.03 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.2 |
Solubility : | 1.4 mg/ml ; 0.00625 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.04 |
Solubility : | 0.205 mg/ml ; 0.000914 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.23 |
Solubility : | 1.33 mg/ml ; 0.00592 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
43% | at 45℃; for 15 h; | STEP 3: To a flask containing methyl 4-cyano-2-fluorobenzoate (1.61 g, 9.0 mmol) was added fuming nitric acid (15 mL) followed by concentrated sulfuric acid (4 mL). The mixture was heated to 45 °C for 15 h before cooling to room temperature. The solution was then poured into ice water and the resulting mixture was extracted twice with ethyl acetate. The combined organic extracts were washed with saturated sodium bicarbonate solution, dried over magnesium sulfate, filtered, and concentrated to provide methyl 4-cyano-2-fluoro-5-nitrobenzoate (859 mg, 3.83 mmol, 43percent yield). <n="450"/>1H NMR (400 MHz, CDCl3): 8.95 (d, IH), 7.72 (d, IH), 4.04 (s, 3H); MS (EI) for C9H5FN2O4: 224 (M+). |
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