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CAS No. : | 28286-79-5 | MDL No. : | MFCD06208242 |
Formula : | C8H8O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UOKBFIOAEPCADP-UHFFFAOYSA-N |
M.W : | 152.15 | Pubchem ID : | 185629 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.53 |
TPSA : | 57.53 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) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 1.22 |
Log Po/w (XLOGP3) : | 0.79 |
Log Po/w (WLOGP) : | 0.73 |
Log Po/w (MLOGP) : | 1.05 |
Log Po/w (SILICOS-IT) : | 1.06 |
Consensus Log Po/w : | 0.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.55 |
Solubility : | 4.26 mg/ml ; 0.028 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.58 |
Solubility : | 4.01 mg/ml ; 0.0264 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.58 |
Solubility : | 3.97 mg/ml ; 0.0261 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
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 |
---|---|---|
99.2% | Stage #1: With sodium hydroxide In ethanol; water at 20℃; for 1 h; Stage #2: With hydrogenchloride In ethanol; water |
Ester compound (1.317 g, 7.311 mmol) prepared above was dissolved in ethanol (6 ml). Thereafter, therein 2N NAOH aqueous solution (11.0 ml, 21.93 mmol) was slowly added dropwise, and the reaction mixture was stirred at room temperature for 1 hour. The reaction mixture was neutralized with 1percent HCL aqueous solution, extracted with ethyl acetate, and washed with saturated NACL solution. Combined organic layer was dried over anhydrous magnesium sulfate, filtered and concentrated under reduced pressure. The residue was purified by column chromatography (ethyl acetate: methyl alcohol = 5: 1), to give 1. 03 g (yield: 99.2percent, white solid) of the target compound. H NMR (400MHZ, CD30D) : 64. 66 (s, 2H), 7.44 (t, J=7. 7Hz, 1H), 7.58 (d, J=7. 7Hz, 1H), 7.92 (d, J=7. 7Hz, 1H), 8.04 (s, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10% | Stage #1: With cesiumhydroxide monohydrate; C24H19F3N7O3RuS(1+)*CF3O3S(1-) In water at 150℃; for 24 h; Inert atmosphere; Schlenk technique Stage #2: With hydrogenchloride In waterInert atmosphere; Schlenk technique |
Complex 2 (8.3 mg, 10 mmol), CsOHH2O (0.84 g, 5 mmol),alcohol (5 mmol) was added to a 25 mL schlenk tube and the solutionwas heated at 150 C (oil bath) for 24 h in an open systemunder argon. After cooling to room temperature, the degassedwater (5 mL)was added and the mixturewas extracted with diethylether (3 10 mL). A sample of ether phasewas subjected to the GCMSanalysis and the residual solution was evaporated, then subjected to the NMR analysis. The aqueous phase was acidifiedwith 6 M HCl and extracted with ethyl acetate (5 20 mL). Thecombined organic phasewaswashed with brine (25 mL), dried overanhydrous Na2SO4, and evaporated under reduced pressure, thepure carboxylic acid was collected and weighed for calculating theyield, which was further characterized by its 1H NMR which isconsist with the standard sample. |
52% | Stage #1: With cesiumhydroxide monohydrate; C24H19F3N7O3RuS(1+)*CF3O3S(1-) In water at 150℃; for 24 h; Inert atmosphere; Schlenk technique Stage #2: With hydrogenchloride In waterInert atmosphere; Schlenk technique |
Complex 2 (8.3 mg, 10 mmol), CsOHH2O (0.84 g, 5 mmol),alcohol (5 mmol) was added to a 25 mL schlenk tube and the solutionwas heated at 150 C (oil bath) for 24 h in an open systemunder argon. After cooling to room temperature, the degassedwater (5 mL)was added and the mixturewas extracted with diethylether (3 10 mL). A sample of ether phasewas subjected to the GCMSanalysis and the residual solution was evaporated, then subjected to the NMR analysis. The aqueous phase was acidifiedwith 6 M HCl and extracted with ethyl acetate (5 20 mL). Thecombined organic phasewaswashed with brine (25 mL), dried overanhydrous Na2SO4, and evaporated under reduced pressure, thepure carboxylic acid was collected and weighed for calculating theyield, which was further characterized by its 1H NMR which isconsist with the standard sample. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With lithium triethylborohydride In tetrahydrofuran for 3 h; | Example 123 3-(Hydroxymethyl)benzoic Acid To 3-[(methyloxy)carbonyl]benzoic acid (0.18 g, 1.0 mmol) was added lithium triethyl borohydride (3.0 mL, 1.0 M in THF, 3.0 mmol) while stirring. The mixture was stirred for 3 h and then quenched with NH4Cl (sat.) and acidified with HCl (aq.). This solution was extracted with EtOAc, and the extract was dried over Na2SO4, filtered and concentrated to afford the title compound 0.136 g (89percent). LC-MS m/z 153 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | Stage #1: at 20℃; for 16 h; |
Step 2: 3-(Hydroxymethyl)benzoic acid [00164] A solution of methyl 3-(hydroxymethyl)benzoate (845mg, 5.09 mmol) in methanol (15 mL) was treated with 1 M NaOH (aq) (15.300 mL, 15.30 mmol), and the reaction was stirred for about 16 hours at room temperature. At the conclusion of this period, the methanol was removed under reduced pressure, and the remaining aqueous solution was washed 3X with 10 mL of diethyl ether. The aqueous phase was acidified to pH 1 with concentrated HCl, and then extracted 3X with 20 mL of ethyl acetate. The combined organic phases were washed with brine, dried over sodium sulfate, and concentrated in vacuo to yield 3-(hydroxymethyl)benzoic acid (680mg, 4.47 mmol, 88 percent yield) as a colorless powder. MS (ESI+) = 153.10, (M+H)+. |
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