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CAS No. : | 699-55-8 | MDL No. : | MFCD00218755 |
Formula : | C9H14O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PUNFICOCZAPAJV-UHFFFAOYSA-N |
M.W : | 154.21 | Pubchem ID : | 136534 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.89 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.66 |
TPSA : | 37.3 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) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 1.64 |
Log Po/w (XLOGP3) : | 2.08 |
Log Po/w (WLOGP) : | 2.04 |
Log Po/w (MLOGP) : | 1.88 |
Log Po/w (SILICOS-IT) : | 1.85 |
Consensus Log Po/w : | 1.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.04 |
Solubility : | 1.4 mg/ml ; 0.00911 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.49 |
Solubility : | 0.496 mg/ml ; 0.00321 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.21 |
Solubility : | 9.42 mg/ml ; 0.0611 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.96 |
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 |
---|---|---|
66% | Stage #1: With tributylphosphine; 2,2'-dipyridyl disulfide bis-N-oxide In dichloromethane at 0℃; for 2 h; Stage #2: With 2-methylpropan-2-thiol In dichloromethane at 0℃; for 1.25 h; Irradiation |
A flask was charged with 4-(methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid (1 g, 4.71 mmol), 2,2'-disulfanediylbis(pyridine 1-oxide) (1.427 g, 5.65 mmol), and dichloromethane (50 mL). The flask was masked with foil to reduce ambient light. The resulting suspension was cooled to 0 °C and treated with tributylphosphine (1.453 mL, 5.89 mmol) drop wise. The ice bath was removed and stirring continued for 2 h. The reaction was cooled to 0 °C and treated with 2-methylpropane-2 -thiol (4.7 mL, 41.7 mmol). The reaction was irradiated with a 300W Tungsten lamp for 1.25 h. The reaction was quenched by addition of a suspension of 10 g calcium hypochlorite in water (100 mL). The mixture was diluted with ether and stirred at 0 °C for 5 min, followed by room temperature for 20 min. Celite was added to aid in separation of the layers, and the resulting mixture filtered. The eluent was poured into a separatory funnel and the layers separated. The organics were washed with brine, dried over magnesium sulfate, and concentrated. The resulting residue was treated with a solution of 5 g potassium hydroxide in 100 mL methanol/water (1 :1). The resulting mixture was stirred at room temperature over the weekend. The reaction was concentrated to remove most of the methanol and extracted with ether (2X) to remove byproducts (discarded). The aqueous was made acidic by addition of concentrated HC1 upon which a white precipitate was formed. The precipitate was collected by filtration to afford 530 mg (66percent). 1H NMR (CDCl3) δ: 11.13 (br. s., 1H), 1.73-1.84 (m, 6H), 1.64-1.68 (m, 1H), 1.53-1.64 (m, 6H). |
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