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CAS No. : | 518-47-8 | MDL No. : | MFCD00167039 |
Formula : | C20H10Na2O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RGPLGPBQJOQFJS-UHFFFAOYSA-L |
M.W : | 376.27 | Pubchem ID : | 9885981 |
Synonyms : |
Uranine sodium
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.05 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 90.19 |
TPSA : | 80.26 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.69 cm/s |
Log Po/w (iLOGP) : | -17.85 |
Log Po/w (XLOGP3) : | 2.67 |
Log Po/w (WLOGP) : | 2.62 |
Log Po/w (MLOGP) : | 2.93 |
Log Po/w (SILICOS-IT) : | 3.58 |
Consensus Log Po/w : | -1.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.04 |
Solubility : | 0.0342 mg/ml ; 0.0000913 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.01 |
Solubility : | 0.0368 mg/ml ; 0.0000983 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.05 |
Solubility : | 0.00337 mg/ml ; 0.00000899 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.45 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | 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 |
---|---|---|
89% | With N-Bromosuccinimide In ethanol at 20℃; for 0.5 h; | Eosin Y (EoY, 2): Fluorescein (Flu, 1, 1.1 g, 3.3 mmol) was suspended in ethanol(50 mL) then solid N-bromosuccinimide (NBS) was added in two portions (2 × 0.6 g,2 × 3.3 mmol). After the addition of the first portion, the precipitate of compound 1disappeared as the formed dibromofluorescein (DBF) was readily soluble in ethanol.During the addition of the second portion of NBS gradually crystals of 2 were formed.In order to complete the reaction, the mixture was stirred for further 30 min at rt andthen allowed to crystallize for a day. The pure product 2 was recovered by filtrationon a glass filter and washing the crystals with 3 × 5 mL of ethanol. Overnight dryingof the crystals at 105 °C under reduced pressure (10 mbar) in the presence of P2O5and KOH yielded EoY (2) as a deep purple crystalline material (1.9 g, 89percent). |