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CAS No. : | 26537-68-8 | MDL No. : | MFCD01006722 |
Formula : | C9H6O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BENJFDPHDCGUAQ-UHFFFAOYSA-N |
M.W : | 162.14 | Pubchem ID : | 595655 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.17 |
TPSA : | 50.44 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.98 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | 1.85 |
Log Po/w (WLOGP) : | 2.13 |
Log Po/w (MLOGP) : | 1.08 |
Log Po/w (SILICOS-IT) : | 1.75 |
Consensus Log Po/w : | 1.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.5 |
Solubility : | 0.513 mg/ml ; 0.00316 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.53 |
Solubility : | 0.478 mg/ml ; 0.00295 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.65 |
Solubility : | 0.363 mg/ml ; 0.00224 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.27 |
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 |
---|---|---|
97.5% | With sodium hydroxide In methanol at 0 - 60℃; | 152 g of o-hydroxyphenylacetic acid was added to the reaction flask. 500 g of acetic anhydride and 250 g of trimethyl orthoformate, The temperature was raised to 80-100 ° C for 6 hours. The solvent was evaporated under reduced pressure to give a yellow solid. After adding 500 g of methanol to the solid and stirring and dissolving, the temperature was controlled at 0-10 ° C, 180 g of a 30percent sodium hydroxide solution was added dropwise, and the mixture was heated to 50-60 ° C for 3-6 hours. Methanol was recovered under reduced pressure, and 300 g of drinking water was added to the residue. The temperature of the solution was adjusted to 30 ° C or less, 160 g of 30percent hydrochloric acid was added dropwise to adjust pH 1-2, the temperature was lowered to 0-10 ° C, and the mixture was decanted for 3 hours, filtered, and washed with solid water. Drying in vacuo gave 158 g of a white solid, yield 97.5percent. |
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