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CAS No. : | 56842-95-6 | MDL No. : | MFCD20621127 |
Formula : | C7H8O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SBLRPOGZAJTJEG-UHFFFAOYSA-N |
M.W : | 156.14 | Pubchem ID : | 12820283 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.71 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 34.56 |
TPSA : | 74.6 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) : | -7.57 cm/s |
Log Po/w (iLOGP) : | 0.78 |
Log Po/w (XLOGP3) : | -0.45 |
Log Po/w (WLOGP) : | 0.33 |
Log Po/w (MLOGP) : | 0.21 |
Log Po/w (SILICOS-IT) : | 0.41 |
Consensus Log Po/w : | 0.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.39 |
Solubility : | 63.2 mg/ml ; 0.405 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.65 |
Solubility : | 34.9 mg/ml ; 0.223 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.03 |
Solubility : | 167.0 mg/ml ; 1.07 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.05 |
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 |
---|---|---|
50% | With sodium hypochlorite In 1,4-dioxane at 10 - 15℃; for 4 h; | Compound 4 (23 g) was dissolved in dioxane (100 mL)And then added dropwise to sodium hypochlorite solution (1 L) at 10 ° C to 15 ° C,Stirring was continued for 4 hours,Then sodium thiosulfate (6 g) was added.The reaction was washed with chloroform (400 mL x 3). The aqueous phase was acidified to pH <1 with concentrated hydrochloric acid, followed by extraction with ethyl acetate (500 mL x 3). The combined extracts of ethyl acetate were washed with Baisha brine, dried over anhydrous sodium sulfate and concentrated by filtration to give compound 5 (11.5 g) in 50percent yield. |
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