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CAS No. : | 5379-16-8 | MDL No. : | MFCD01075693 |
Formula : | C10H12O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BKIHFZLJJUNKMZ-UHFFFAOYSA-N |
M.W : | 148.20 | Pubchem ID : | 14921 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.57 |
TPSA : | 17.07 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) : | -5.51 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 2.39 |
Log Po/w (WLOGP) : | 2.51 |
Log Po/w (MLOGP) : | 2.4 |
Log Po/w (SILICOS-IT) : | 3.11 |
Consensus Log Po/w : | 2.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.6 |
Solubility : | 0.37 mg/ml ; 0.0025 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.39 |
Solubility : | 0.604 mg/ml ; 0.00408 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.49 |
Solubility : | 0.0483 mg/ml ; 0.000326 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: | 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 |
---|---|---|
1.4g | With tris-(dibenzylideneacetone)dipalladium(0); N-ethyl-N,N-diisopropylamine; lithium chloride In N,N-dimethyl-formamide at 100℃; for 7 h; Inert atmosphere | To the stirred solution of 1-iodo-3, 5-dimethyl benzene (2.0 g, 8.61 mmol) in 40 mlanhydrous DMF (degassed by argon) was added LiC1 (1,80 g, 43.00 mmol), Pd(dba)3 (98.6mg, 0.11 mmol), EtNPr2 (2.95 ml, 17.23 mmol) and acetic anhydride (2.5 ml). The flask was degassed by argon and the mixture was stirred for 7 h at 100 °C. The reaction was monitoredby TLC and after completion of the reaction, mixture was cooled and then subjected to a standard ether work up to give 1.4 g of the desired product as a liquid and was used for the next step without purification as NIVIR and mass show desired compound has formed. |
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