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CAS No. : | 15174-02-4 | MDL No. : | MFCD00031284 |
Formula : | C7H7NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AADXAMFLYDYIFS-UHFFFAOYSA-N |
M.W : | 169.13 | Pubchem ID : | 14958907 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.78 |
TPSA : | 75.28 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 1.14 |
Log Po/w (XLOGP3) : | 1.47 |
Log Po/w (WLOGP) : | 1.31 |
Log Po/w (MLOGP) : | 0.05 |
Log Po/w (SILICOS-IT) : | -0.8 |
Consensus Log Po/w : | 0.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.05 |
Solubility : | 1.5 mg/ml ; 0.00886 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.66 |
Solubility : | 0.372 mg/ml ; 0.0022 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.32 |
Solubility : | 8.0 mg/ml ; 0.0473 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 sodium hydroxide; water In ethanol at 0 - 20℃; for 2 h; | To a solution of Acetic acid 4-methoxy-3-nitro-phenyl ester (1.06g, 5 mmol) in EtOH (20 mL), 1N NaOH aq (5.5mL) is added at 0°C. The mixture is stirred at room temperature for 2 hours. The reaction mixture is quenched with ACOH and extracted twice with ethyl acetate. The organic layer is successively washed with water and brine, dried over sodium sulfate, filtered and evaporated in vacuo to afford the crude compound in quantitative yield (840mg). Rf = 0.59 (AcOEt: n-Hexane = 3 : 7). H-NMR (400 MHz, CDCl3), 5 (ppm): 3.91 (s, 3H), 6.99 (d, 1H, J=9.04Hz), 7.17 (dd, 1H, J=9.04, 3. 00Hz), 7.38 (d, 1H J=3.04 Hz). |
92% | With sodium hydroxide In ethanol; water at 0 - 20℃; for 1 h; | 4-methoxy-3-nitrophenyl acetate 47.25g (200 mmol) was suspended in ethanol 800 mL and cooled to0 °C. A 1 M aqueous solution of sodium hydroxide 220 mL was added slowly and the light yellowsuspension became a dark red solution. Stirred for 1 hour and allowed to warm to room temperature. The reaction was quenched with acetic acid to give a light orange solution. Partitioned between brine and ethyl acetate, the aqueous was washed with further ethyl acetate. The combined organic extracts were washed with further brine, dried over sodium sulfate and concentrated to a dark orange oil which crystallised on standing to give 4-methoxy-3-nitrophenol, 30.97 g (92percent). ‘H NMR (400 MHz, CDC13): ö [ppm] = 3.90 (s, 3H), 5.54 (br s, 1H), 6.98 (d, 1H), 7.07 (dd, 1H), 7.38 (d, 1H) UPLC (method 6): R 0.47 min MS (ESI): [M - H] = 167.95 |
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