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CAS No. : | 13051-21-3 | MDL No. : | MFCD09833517 |
Formula : | C6H10O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZFYWXMJNWOVLMZ-UHFFFAOYSA-N |
M.W : | 146.14 | Pubchem ID : | 13881928 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 33.75 |
TPSA : | 63.6 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 1.27 |
Log Po/w (XLOGP3) : | 0.74 |
Log Po/w (WLOGP) : | 0.27 |
Log Po/w (MLOGP) : | 0.25 |
Log Po/w (SILICOS-IT) : | -0.1 |
Consensus Log Po/w : | 0.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.01 |
Solubility : | 14.1 mg/ml ; 0.0968 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.65 |
Solubility : | 3.24 mg/ml ; 0.0221 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.13 |
Solubility : | 108.0 mg/ml ; 0.738 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.49 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
88% | With potassium hydroxide In tetrahydrofuran at 0 - 20℃; for 24 h; | To a solution of KOH (46.46 mmol) in THF:MeOH (50 ml, 1:5) in round bottom flask at 0 oC, compound 9 (11.61 mmol) was added and the resulting reaction mixture was stirred at room temperature for 24 h. The mixture was poured into 1 M HCl (50 mL) solution and extracted with ether. The combined organic extracts were washed with brine, dried over Na2SO4, filtered and concentrated to provide compound 10 (88percent). |
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