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CAS No. : | 5400-79-3 | MDL No. : | MFCD01320352 |
Formula : | C8H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VGJWAMLZUUGEQY-UHFFFAOYSA-N |
M.W : | 156.18 | Pubchem ID : | 223136 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.94 |
TPSA : | 43.37 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) : | -7.07 cm/s |
Log Po/w (iLOGP) : | 1.85 |
Log Po/w (XLOGP3) : | 0.26 |
Log Po/w (WLOGP) : | 0.92 |
Log Po/w (MLOGP) : | 0.58 |
Log Po/w (SILICOS-IT) : | 1.54 |
Consensus Log Po/w : | 1.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.77 |
Solubility : | 26.3 mg/ml ; 0.168 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.73 |
Solubility : | 29.0 mg/ml ; 0.185 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.39 |
Solubility : | 6.32 mg/ml ; 0.0405 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.38 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
96% | at 15 - 20℃; | General procedure: To a solution of 3-oxocyclohexane carboxylic acid (63.0g, 0.443mol) in ethanol (950mL), SOCl2 (38.8mL, 0.532mol) was added at 15°C. The reaction mixture was stirred at rt overnight, and then evaporated under reduced pressure. The residue was dissolved in CHCl3 (500mL) and stirred with saturated aq NaHCO3 (200mL) for 30min. The layers were separated, and the aqueous layer was extracted with CHCl3 (2×50mL). The combined organic phases were dried over Na2SO4 and evaporated in vacuo. The residue was distilled under reduced pressure to give 23. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 18 h; | A solution of cyclopentanone-3-carboxylic acid (5.00 g, 39 mmol), caesium carbonate (12.82 g, 39 mmol) and ethyl iodide (9.12 g, 4.75 ml, 58.5 mmol) in DMF (50 ml) was stirred at RT for 18 h. The mixture was then concentrated i. vac., the residue was taken up in toluene, the mixture was concentrated again and 2 N hydrochloric acid and EtOAc were then added. The aq. phase was extracted with EtOAc (3.x.30 ml) and the combined organic phases were washed with aq. sodium thiosulfate soln. The organic phase was dried with Na2SO4 and concentrated i. vac.Yield: 4.34 g (71percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With triethylamine In dichloromethane at 0 - 20℃; for 2 h; | Triethylamine (3.8 g, 30 mmol, 2.0 eq.) and ethanol (754 mg, 16.37 mmol, 2.0 eq.) were subsequently added dropwise solution of 3-oxocyclopentanecarbonyl chloride (1.28 g, 8.2 mmol, 1.0 eq.) in dichloromethane (20 mL) at 0° C. The reaction was stirred at room temperature for 2 hours, quenched with water (20 mL). The aqueous phase was extracted with methylene chloride (10 mL*2). The combined organic phases were dried over anhydrous sodium sulfate, and concentrated to give the crude product, which was purified by silica gel column chromatography (eluent: petroleum ether:ethyl acetate=1:1) to give the title compound (0.6 g, yield: 47percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | at 42℃; for 3 h; | A solution of 14 (240mg, 1.39mmol) and K2CO3 (20mg, 0.14mmol) in ethanol (14mL) was stirred at 42°C for 3h, after which the solution was quenched with HCl (0.30M) and extracted with ethyl acetate several times; the organic layer was collected, washed with saturated NaCl, dried (MgSO4), concentrated under reduced pressure, and chromatographed in silica gel column (ethyl acetate/hexanes, 2:3) to afford a colorless oil 15 (173mg, 79percent). IR (KBr): 2974, 1737, 1462, 1405, 1375, 1199, 1158, 1031cm−1; 1H NMR (400MHz, CDCl3): δ 4.05 (q, J=7.2Hz, 2H), 3.03 (quintet, J=7.9Hz, 1H), 1.98∼2.42 (m, 6H), 1.16 (t, J=7.2Hz, 3H); 13C NMR (100MHz, CDCl3) δ: 216.4, 174.0, 60.7, 40.9, 40.7, 37.1, 26.3, 13.9; MS (EI, 75eV) m/z (rel intensity) 156 (M+, 13), 128 (66), 111 (27), 100 (58), 83 (67), 73 (9), 55 (100), 45 (5). |
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