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[ CAS No. 2321-07-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2321-07-5
Chemical Structure| 2321-07-5
Structure of 2321-07-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2321-07-5 ]

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Product Citations

Product Details of [ 2321-07-5 ]

CAS No. :2321-07-5 MDL No. :MFCD00005050
Formula : C20H12O5 Boiling Point : -
Linear Structure Formula :C19H10COO2(OH)2 InChI Key :GNBHRKFJIUUOQI-UHFFFAOYSA-N
M.W : 332.31 Pubchem ID :16850
Synonyms :
Uranine;Solvent Yellow 94;Yellow fluorescein;Resorcinolphthalein
Chemical Name :3',6'-Dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Calculated chemistry of [ 2321-07-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 88.74
TPSA : 75.99 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.59
Solubility : 0.00859 mg/ml ; 0.0000258 mol/l
Class : Moderately soluble
Log S (Ali) : -4.7
Solubility : 0.00669 mg/ml ; 0.0000201 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.16
Solubility : 0.000232 mg/ml ; 0.000000698 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.86

Safety of [ 2321-07-5 ]

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

Application In Synthesis of [ 2321-07-5 ]

* 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.

  • Downstream synthetic route of [ 2321-07-5 ]
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