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CAS No. : | 4167-77-5 | MDL No. : | MFCD00219321 |
Formula : | C11H18O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NAKRHRXBVSLQAO-UHFFFAOYSA-N |
M.W : | 214.26 | Pubchem ID : | 77830 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.19 |
TPSA : | 52.6 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) : | -5.97 cm/s |
Log Po/w (iLOGP) : | 2.79 |
Log Po/w (XLOGP3) : | 2.3 |
Log Po/w (WLOGP) : | 1.67 |
Log Po/w (MLOGP) : | 1.45 |
Log Po/w (SILICOS-IT) : | 2.17 |
Consensus Log Po/w : | 2.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.22 |
Solubility : | 1.29 mg/ml ; 0.00601 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.04 |
Solubility : | 0.194 mg/ml ; 0.000907 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.23 |
Solubility : | 1.27 mg/ml ; 0.00594 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.26 |
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 |
---|---|---|
84% | With tetrabutyl ammonium fluoride; potassium carbonate In N,N-dimethyl-formamide at 20℃; Inert atmosphere | To a solution of 1 ,4-dibromobutane, diethylmalonate in DMF at r.t. under N2 were added K2CO3 and TBAF. The reaction mixture was then stirred at r.t. overnight. The reaction mixture was then quenched with cold water ((200. mL) and extracted with 10percent EtOAc/hexanes (3 x 150mL). The combined organic layers were washed with half- saturated brine (150 mL x 2) then brine (150 mL), dried over Na2S04 and filtered. The filtrate was concentrated to dryness and the residue was purified by flash silica gel column eluted with 2percent EtOAc/hexanes to give 36.7g (84percent yield) colorless oil. |
75% | With potassium carbonate; 1-butyl-3-methylimidazolium Tetrafluoroborate In N,N-dimethyl-formamide at 20℃; for 16 h; | Step 1. To a solution of compound 16-1 (10 g, 62.4 mmol) in DMF (50 mL) was added 1,4- dibromobutane (14.8 g, 68.6 mmol), K2C03 (21.5 g, 155.8 mmol) and compound 16-2 (1.4 g, 6.2 mmol) at r.t. and stirred at r.t. for 16 h. The solvent was removed under reduced pressure, and the residue was partitioned between EtOAc (200 mL) and H20 (80 mL), the combined organic phase was dried and concentrated to give compound 16-3 as oil (10.0 g, Yield: 75percent). 'IT NMR (400 MHz, CDC13) |
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