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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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Product Details of [ 2321-07-5 ]

CAS No. :2321-07-5 MDL No. :MFCD00005050
Formula : C20H12O5 Boiling Point : -
Linear Structure Formula :- 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 ]

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 Ų

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.

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

[ 2321-07-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2321-07-5 ]
  • [ 15086-94-9 ]
YieldReaction ConditionsOperation in experiment
100% at 200℃; for 12 h; EXAMPLE 2 Bromination Reaction of Fluorescein A mixture of the lactonic form of fluorescein (1 equivalent), 16 equivalents of NaBr, and 6 equivalents of Oxone.(R). (2 KHSO5.KHSO4.K2SO4) is crushed in an agate mortar until a homogeneous and finely ground mixture is obtained. The solid mixture is placed in an oven at 200° C. for 12 hours, to obtain with an overall yield of about 100percent, the product shown in the following scheme. With total consumption of the fluorescein, the bromination reaction leads to the formation of a single product, tetrabromofluorescein (4Br-F), the disodium salt of which is commercially known as Eosin Y. The final reaction mixture is diluted in water and the product is extracted from the mixture with ethyl acetate. The product is characterized by Mass Spectrometry ESI and spectroscopic techniques (1H-NMR and 13C-NMR). In particular, 4Br-F: ESI MS (+): 670.4 M+H+; 1H NMR (CH3OD) 7.04 ppm (s 1' H and 8' H); 7.23 (d, J=8.0 Hz 3 H); 7.72 (ddd, J=8.0; 8.0; 1.2 Hz 5H) 7.79 (ddd, J=8.0; 8.0, 1.2 Hz 4H) 8.09 ppm (d, J=8.0 Hz 6H).
Reference: [1] Patent: US2008/61289, 2008, A1, . Location in patent: Page/Page column 6-7
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 5, p. 216
[3] Journal of the American Chemical Society, 1927, vol. 49, p. 1278
[4] Justus Liebigs Annalen der Chemie, 1876, vol. 183, p. 31[5] Justus Liebigs Annalen der Chemie, 1910, vol. 372, p. 109
[6] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 5, p. 216
[7] Journal of the American Chemical Society, 1927, vol. 49, p. 1278
[8] Justus Liebigs Annalen der Chemie, 1876, vol. 183, p. 31[9] Justus Liebigs Annalen der Chemie, 1910, vol. 372, p. 109
[10] Anleitung zur Darstellung organischer Praeparate, 10. Aufl. <Braunschweig 1922>, S. 76,
[11] Die Praxis des organischen Chemikers, 22. Aufl. von H. Wieland <Berlin-Leipzig 1930>, S. 314,
[12] Journal of the Association of Official Agricultural Chemists, 1951, vol. 34, p. 114,115
  • 2
  • [ 85-44-9 ]
  • [ 108-46-3 ]
  • [ 937-30-4 ]
  • [ 2321-07-5 ]
Reference: [1] Patent: EP2769765, 2014, A1, . Location in patent: Page/Page column
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