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CAS No. : | 898566-17-1 | MDL No. : | MFCD12405593 |
Formula : | C18H14FIS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MGXZKAYHSITHMW-UHFFFAOYSA-N |
M.W : | 408.27 | Pubchem ID : | 45789954 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 96.85 |
TPSA : | 28.24 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.29 cm/s |
Log Po/w (iLOGP) : | 3.79 |
Log Po/w (XLOGP3) : | 6.34 |
Log Po/w (WLOGP) : | 6.48 |
Log Po/w (MLOGP) : | 5.92 |
Log Po/w (SILICOS-IT) : | 7.97 |
Consensus Log Po/w : | 6.1 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.77 |
Solubility : | 0.0000699 mg/ml ; 0.000000171 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.72 |
Solubility : | 0.0000772 mg/ml ; 0.000000189 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.64 |
Solubility : | 0.000000944 mg/ml ; 0.0000000023 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.06 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
94.9 g | With copper(l) iodide; sodium iodide; N,N`-dimethylethylenediamine In diethylene glycol dimethyl ether; toluene for 36 h; Inert atmosphere; Reflux | 10098] 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene (100 g; see WO 2005/012326 pamphlet) was dissolved in toluene (300 mL) at room temperature under N2 atmosphere. Sodium iodide (83 g), copper (I) iodide (2.64 g), N,N’-dimethyl ethylenediamine (2.94 mL) and diglyme (50 mL) was added to the mixture at room temperature. The reaction mixture was heated to reflux temperature and stirred for 36 hours. Ethyl acetate (300 mL) was added to the mixture at 40° C. and the mixture was filtered using activated carbon pre-coated filtet The filtrate was washed and then evaporated. The resulting residue was suspended in methanol (426 mL) at reflux temperature for 75 minutes. The resulting slurry was cooled to 25° C. and stirred for 1 hout The precipitate was filtered and washed with methanol, then dried at 50° C. in vacuo to give 2-(5-iodo-2-methylbenzyl)-5-(4-fluorophenyl) thiophene (94.9 g) as white crystals. mlz (APCI), 409 (M+ H);mp 109-110° C. |
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