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[ CAS No. 518-47-8 ] {[proInfo.proName]}

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Chemical Structure| 518-47-8
Chemical Structure| 518-47-8
Structure of 518-47-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 518-47-8 ]

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

Calculated chemistry of [ 518-47-8 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.45

Safety of [ 518-47-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 518-47-8 ]

* 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.

  • Upstream synthesis route of [ 518-47-8 ]
  • Downstream synthetic route of [ 518-47-8 ]

[ 518-47-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 518-47-8 ]
  • [ 15086-94-9 ]
YieldReaction ConditionsOperation 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).
Reference: [1] Beilstein Journal of Organic Chemistry, 2017, vol. 13, p. 543 - 551
  • 2
  • [ 518-47-8 ]
  • [ 15086-94-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1982, vol. 2, # 1-2, p. 5 - 6
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