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CAS No. : | 5326-50-1 | MDL No. : | MFCD00095227 |
Formula : | C10H18O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VEWIMVJKELSRSO-UHFFFAOYSA-N |
M.W : | 186.25 | Pubchem ID : | 219250 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.55 |
TPSA : | 46.53 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) : | -6.08 cm/s |
Log Po/w (iLOGP) : | 2.19 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 1.63 |
Log Po/w (MLOGP) : | 1.31 |
Log Po/w (SILICOS-IT) : | 1.99 |
Consensus Log Po/w : | 1.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.93 |
Solubility : | 2.17 mg/ml ; 0.0116 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.51 |
Solubility : | 0.575 mg/ml ; 0.00309 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.85 |
Solubility : | 2.64 mg/ml ; 0.0142 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.21 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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% | With iodine; zinc In tetrahydrofuran for 5 h; Heating / reflux | Reference Example 61; (1-Hydroxycyclohexyl) ethyl acetate; To a solution of cyclohexanone (9.52 g, 97.0 mmol), a zinc powder (7.6 g, 116.4 mmol) and a small amount of iodine in THF (100 ml) was added dropwise ethyl bromoacetate (11.8 ml, 106.7 mmol) under a nitrogen atmosphere, and the mixture was heated under reflux for 5 hrs. 10percent Sulfuric acid (100 ml) was carefully added under ice-cooling, and the mixture was extracted with ethyl acetate. The extract was washed with saturated aqueous sodium hydrogen carbonate solution, dried over anhydrous MgS04, and concentrated under reduced pressure to give the title compound (17.2 g, 94percent) as a colorless oil. 1H-NMR (CDCl3) No.: 1 . 27 (3H, t, J=7.0 Hz) , 1.35-1.71 (10H, m), 2.46 (2H, s), 3.43 (lH, s), 4.17 (2H, q, J=7.4 Hz). |
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