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CAS No. : | 41043-88-3 | MDL No. : | MFCD07779439 |
Formula : | C8H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YBMRTOLIRJUOPL-UHFFFAOYSA-N |
M.W : | 156.18 | Pubchem ID : | 565869 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 2 |
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) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 1.42 |
Log Po/w (XLOGP3) : | 0.35 |
Log Po/w (WLOGP) : | 1.06 |
Log Po/w (MLOGP) : | 0.58 |
Log Po/w (SILICOS-IT) : | 1.48 |
Consensus Log Po/w : | 0.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.9 |
Solubility : | 19.8 mg/ml ; 0.127 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.83 |
Solubility : | 23.4 mg/ml ; 0.15 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.27 |
Solubility : | 8.43 mg/ml ; 0.054 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H227-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 |
---|---|---|
91% | at 0 - 20℃; for 12.5 h; Inert atmosphere | General procedure: 4-Hydroxy-cyclohexanone 1 (2.0 mmol) was dissolved in 3 mL of pyridine at 0 °C. The corresponding acid chloride 2 (1.5 equiv) was added drop-wise at this temperature over a period of 30 min. After stirring for 12 h at room temperature, the mixture was directly poured on a column of silica gel and purified by flash chromatography (hexane/ethyl acetate 1:1). The esters 3-16 were isolated as colorless oils in analytically pure form in the yields given in Table 1. |
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