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CAS No. : | 41248-23-1 | MDL No. : | MFCD06797660 |
Formula : | C8H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GINOXNRTFZITQJ-UHFFFAOYSA-N |
M.W : | 158.20 | Pubchem ID : | 44228655 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.94 |
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) : | -6.63 cm/s |
Log Po/w (iLOGP) : | 2.06 |
Log Po/w (XLOGP3) : | 0.89 |
Log Po/w (WLOGP) : | 0.85 |
Log Po/w (MLOGP) : | 0.69 |
Log Po/w (SILICOS-IT) : | 1.34 |
Consensus Log Po/w : | 1.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.18 |
Solubility : | 10.4 mg/ml ; 0.0655 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.45 |
Solubility : | 5.59 mg/ml ; 0.0353 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.15 |
Solubility : | 11.2 mg/ml ; 0.0708 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
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 |
---|---|---|
95% | at 20℃; for 72 h; | To a solution of 1-hydroxycyclopentanecarboxylic acid (0.98 g, 7.5 mmol) in ethanol (3.8 ml) was added a cat amount of sulfuric acid. The reaction mixture was stuffed for 3 d at room temperature. The solvent was concentrated in vacuo. The residue was partitioned between ethyl acetate (75-ml) and brine (25-ml). The layers were separated. The aqueous layer wasextracted with one 75-ml portion of ethyl acetate. The combined organic layers were dried over anhydrous sodium sulfate and concentrated in vacuo to give the title compound (1.13 g, 95percent) as light brown oil. MS mle: 159 ([M+H]j |
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