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CAS No. : | 88920-24-5 | MDL No. : | MFCD01861881 |
Formula : | C10H12O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XNXTXCKLOBWPQA-UHFFFAOYSA-N |
M.W : | 196.20 | Pubchem ID : | 10856393 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.37 |
TPSA : | 55.76 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) : | -6.69 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | 1.14 |
Log Po/w (WLOGP) : | 1.14 |
Log Po/w (MLOGP) : | 0.82 |
Log Po/w (SILICOS-IT) : | 1.46 |
Consensus Log Po/w : | 1.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.76 |
Solubility : | 3.4 mg/ml ; 0.0173 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.91 |
Solubility : | 2.44 mg/ml ; 0.0124 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.45 |
Solubility : | 0.691 mg/ml ; 0.00352 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
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 |
---|---|---|
71% | With sodium hydride In tetrahydrofuran; mineral oil at 0 - 23℃; for 4 h; | To a solution of (4-methoxyphenyl)methanol (1 equiv.) and 2-bromoacetic acid (1.2 equiv.) in anhydrous THF at 0 °C was added sodium hydride (60percent w/w in mineral oil, 3 equiv.) in 3 portions. The mixture was stirred at 70 °C for 4 h. After cooling to ambient temperature, water was added the resultant mixture was washed with hexanes. The aqueous phase was acidified to pH 2 with iN HC1 and extracted with ethyl acetate. The organic layer was dried, filtered and the solvent was removed in vacuo. Purification via silica gel chromatography with 50percent ethyl acetate in hexanes delivered 2-((4-methoxybenzyl)oxy)acetic acid (0.51 g, 71percent yield) as a clear solid.1H NMR (500 MHz, CDC13) ö ppm 7.29 (m, 2 H), 6.90 (m, 2 H), 4.59 (s, 2 H), 4.10 (s, 2 H),3.81 (s, 3 H). |
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