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CAS No. : | 104-65-4 | MDL No. : | MFCD00021048 |
Formula : | C10H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LBHJXKYRYCUGPD-QPJJXVBHSA-N |
M.W : | 162.19 | Pubchem ID : | 5354883 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.82 |
TPSA : | 26.3 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) : | -5.49 cm/s |
Log Po/w (iLOGP) : | 2.16 |
Log Po/w (XLOGP3) : | 2.54 |
Log Po/w (WLOGP) : | 1.76 |
Log Po/w (MLOGP) : | 2.2 |
Log Po/w (SILICOS-IT) : | 2.35 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.55 |
Solubility : | 0.455 mg/ml ; 0.00281 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.74 |
Solubility : | 0.296 mg/ml ; 0.00182 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.57 |
Solubility : | 0.437 mg/ml ; 0.00269 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280 | UN#: | N/A |
Hazard Statements: | H317 | 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 |
---|---|---|
85% | With potassium hexamethylsilazane; 1,3-bis(mesityl)imidazolium chloride In toluene at 45℃; for 16 h; Inert atmosphere; Molecular sieve; Sealed tube | General procedure: To a flame-dried flask containing a stirrer bar and activated 5 Å molecular sieves was added IMes·HCl (A1·HCl, 6.8 mg, 0.02 mmol) and toluene (2 mL) under an inert atmosphere. To this stirred suspension 0.5 M KHMDS in toluene (0.04 mL) was added and the mixture stirred for 15 min. An appropriate alcohol (1 mmol) and methyl formate (600mg, 10 mmol) were then added as a solution in toluene (2 mL) and the flask sealed and heated to 45 °C for 16 h. The crude mixture was loaded directly on to a chromatography column (silica gel) to give the formates. |
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