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CAS No. : | 790-41-0 | MDL No. : | MFCD00054415 |
Formula : | C14H8Cl2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MWUSAETYTBNPDG-UHFFFAOYSA-N |
M.W : | 295.12 | Pubchem ID : | 69923 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 72.65 |
TPSA : | 43.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.6 cm/s |
Log Po/w (iLOGP) : | 2.51 |
Log Po/w (XLOGP3) : | 3.52 |
Log Po/w (WLOGP) : | 3.99 |
Log Po/w (MLOGP) : | 4.58 |
Log Po/w (SILICOS-IT) : | 4.08 |
Consensus Log Po/w : | 3.73 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.09 |
Solubility : | 0.0239 mg/ml ; 0.0000812 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.11 |
Solubility : | 0.0227 mg/ml ; 0.0000768 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.78 |
Solubility : | 0.000495 mg/ml ; 0.00000168 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
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 |
---|---|---|
99% | With iodine; triethylamine; triphenylphosphine In dichloromethane at 0 - 20℃; | General procedure: To a solution of iodine (0.1573 g, 0.62 mmol) in CH2Cl2 (2 mL) was added with triphenylphosphine (0.1626 g, 0.62 mmol) in one portion at 0 oC. Carboxylic acid (0.41 mmol)was subsequently added into the mixture, followed by addition of triethylamine (0.17 mL, 1.23mmol) at 0 oC. The reaction mixture was allowed to warm up to room temperature and stirred until completion of the reaction (typically within 10 min). The crude mixture was concentrated under reduced pressure and then purified by column chromatography (CC) using 5-10percent ethylacetate in hexane to give the desired anhydride product. |
86% | With potassium carbonate; p-toluenesulfonyl chloride In acetonitrile at 20℃; for 1 h; | General procedure: TsCl (0.5 mmol, 0.10 g) was added to the mixture of carboxylic acid (1 mmol) and K2CO3 (1.5 mmol, 0.20 g) in dry CH3CN (5 mL), the reaction mixture was stirred at roomtemperature for the appropriate time (20-180 min, Table 2) until the TsCl was no longer detectable by TLC. After the completion of the reaction, CH2Cl2 or Et2O (2×10 mL) was added to the reaction mixture, stirred, filtered, and the organic layer was dried over CaCl2. The evaporation of the solvent afforded a highly pure product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | With tert.-butylhydroperoxide; copper dichloride In decane; acetonitrile at 80℃; for 5 h; | General procedure: General procedure: The oxidative self-coupling reaction was carried out in atwo-necked round bottomed ask tted with a condenser under an airatmosphere. In a typical experiment, a mixture of aromatic aldehyde (1 mmol)and CuCl2 (13 mg, 10 mol percent) in MeCN (2 mL) was placed in the ask at roomtemperature. Then, TBHP (in decane (5-6 M), 1.5 equiv) was added to thereaction mixture slowly over a 5 min period, and the mixture was placed in anoil bath with magnetic stirring at 80 °C. After completion (TLC), the reactionmixture was cooled to room temperature and ethyl acetate (10 mL) andaqueous saturated NaHCO3 (10 mL) were added. The organic layer wascollected and dried with Na2SO4. The solvent was removed under reducedpressure. The residue was puried by column chromatography on silica gel(petroleum ether/ethyl acetate, 9:1) to afford the pure product. |
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