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CAS No. : | 134-11-2 | MDL No. : | MFCD00002438 |
Formula : | C9H10O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XDZMPRGFOOFSBL-UHFFFAOYSA-N |
M.W : | 166.17 | Pubchem ID : | 67252 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.7 |
TPSA : | 46.53 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) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 1.96 |
Log Po/w (WLOGP) : | 1.78 |
Log Po/w (MLOGP) : | 1.64 |
Log Po/w (SILICOS-IT) : | 1.55 |
Consensus Log Po/w : | 1.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.28 |
Solubility : | 0.878 mg/ml ; 0.00528 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.56 |
Solubility : | 0.455 mg/ml ; 0.00274 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.29 |
Solubility : | 0.842 mg/ml ; 0.00507 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.34 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
80% | Stage #1: With potassium <i>tert</i>-butylate In dimethyl sulfoxide at 70℃; for 2 h; Stage #2: With hydrogenchloride; water In dimethyl sulfoxide at 0 - 10℃; |
To a stirred solution of Ethyl 2-Ethoxy-benzoate (10 g, 240 mmol) in dimethyl sulfoxide (40 mL) was added potassium tert-butoxide (10 g, 890 mmol) in portions. The solution was heated to 70° C. on a water bath for 2 h, and the progress of the reaction was monitored by TLC using a hexane-ethyl acetate (8:2) solvent system. The reaction mass was cooled to 10° C., poured into ice water, and then acidified with 5percent dilute hydrochloric acid. The precipitated solid was filtered and washed thoroughly with distilled water, and the crude mass was recrystallized in hexane (50 mL) to yield an off-white solid of 2-Ethoxy-benzoic Acid (7.6 g, 80percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | at 0 - 25℃; for 18 h; | Example 1 Preparation of 5-chlorosulphonyl-2-ethoxy benzoic acid (II) In a 250ml three-neck flack, 2-ethoxy benzoic acid (50g, 0.30mol) was added dropwise to an ice-cooled mixtures of sulfoxide dichloride (22 ml, 0.30mol)and chlorosulfonic acid (82.6ml, 1.24mol) under stirring.. At the same time, the temperature of the reacting mixture was kept below 25°C. The resulting mixture was stirred at room temperature for 18 hours and then poured into ice water with stirring, and white deposit appeared.. The reaction mixture was stirred for another 1 hour and filtered, washed with water and dried in vacuum, gave 64.4g of crude product as white solid (II) (yield 81percent).. m.p. 108-110°C. |
30 g | at 20 - 25℃; for 16 h; | 2-ethoxybenzoic acid (25 g) at 25°C was added to a mixture of thionyl chloride (11 mL), and chlorosulfonic acid (41.3 mL) and the resultant reaction mixture was stirred at RT for 16 h. An off white solid was separated out which is stirred for 1 h. And the reaction mixture was quenched - - with ice (270 g) and water (60 mL). The obtained solid was separated by filtration and solid was washed with water (2xl00mL) and dried under vacuum to afford the title compound as a solid (30 g). 1H NMR (400MHz, CDC13) δ = 8.83 (s, 1H), 8.20 (br d, J=8.8 Hz, 1H), 7.23 (d, J=8.8 Hz, 1H), 4.45 (q, J=6.6 Hz, 2H), 1.64 (t, J=6.6 Hz, 3H), LCMS (M-H) =263.1, purity=95percent. |
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