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CAS No. : | 18294-87-6 | MDL No. : | MFCD00015482 |
Formula : | C8H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KDFBPHXESBPHTK-UHFFFAOYSA-N |
M.W : | 140.18 | Pubchem ID : | 86699 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 39.75 |
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) : | -6.1 cm/s |
Log Po/w (iLOGP) : | 1.65 |
Log Po/w (XLOGP3) : | 1.48 |
Log Po/w (WLOGP) : | 1.96 |
Log Po/w (MLOGP) : | 1.46 |
Log Po/w (SILICOS-IT) : | 1.63 |
Consensus Log Po/w : | 1.64 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.51 |
Solubility : | 4.34 mg/ml ; 0.0309 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.87 |
Solubility : | 1.89 mg/ml ; 0.0135 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.05 |
Solubility : | 12.5 mg/ml ; 0.0893 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.61 |
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 |
---|---|---|
90% | With lithium aluminium tetrahydride; In tetrahydrofuran; for 3h;Reflux; | In the preparation of the compound in the process B, takes one 250 ml of dry three-opening reaction bottle, syringe for adding 100 ml anhydrous tetrahydrofuran, under ice bath by adding tetrahydro (3.25g, 85 . 6mmol). Stirring 5min after, under ice bath dropwise compound A (1 - cyclohexene -1 - acetic acid) (8g, 57.1mmol) tetrahydrofuran solution 50 ml, after adding system to rise to room temperature reaction 15min after heating to reflux the reaction 3h. After the reaction, under ice bath slowly adding water (30 ml), 20% NaOH (30 ml), diatomaceous earth filtration, filtrate turns on lathe does, 200 ml dichloromethane dilution, washing the organic phase with saturated sodium chloride, dried with anhydrous sodium sulfate. Filtration, the organic phase turns on lathe does. Get a light yellow oily matter 6.48g. The product without further processing directly in the next step reaction. Yield: 90% |
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