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CAS No. : | 1521-38-6 | MDL No. : | MFCD00002432 |
Formula : | C9H10O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FODBVCSYJKNBLO-UHFFFAOYSA-N |
M.W : | 182.17 | Pubchem ID : | 15204 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.39 |
TPSA : | 55.76 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) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 1.49 |
Log Po/w (XLOGP3) : | 1.72 |
Log Po/w (WLOGP) : | 1.4 |
Log Po/w (MLOGP) : | 1.06 |
Log Po/w (SILICOS-IT) : | 1.23 |
Consensus Log Po/w : | 1.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.2 |
Solubility : | 1.16 mg/ml ; 0.00636 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.51 |
Solubility : | 0.567 mg/ml ; 0.00311 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.03 |
Solubility : | 1.72 mg/ml ; 0.00942 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
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 |
---|---|---|
80% | Stage #1: With sodium In toluene |
The ortho-metallation reaction is carried out as in Example 1, using different substrates and CO2 as electrophile. |
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