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[ CAS No. 4091-99-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4091-99-0
Chemical Structure| 4091-99-0
Structure of 4091-99-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4091-99-0 ]

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Alternatived Products of [ 4091-99-0 ]

Product Details of [ 4091-99-0 ]

CAS No. :4091-99-0 MDL No. :MFCD00128955
Formula : C24H16Cl2O7 Boiling Point : -
Linear Structure Formula :- InChI Key :PXEZTIWVRVSYOK-UHFFFAOYSA-N
M.W : 487.29 Pubchem ID :77718
Synonyms :
DCFH-DA;2',7'-Dichlorodihydrofluorescein diacetate;DCFH;2,7-Dichlorodihydrofluorescein diacetate

Calculated chemistry of [ 4091-99-0 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.12
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 120.43
TPSA : 99.13 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.52
Log Po/w (XLOGP3) : 5.19
Log Po/w (WLOGP) : 5.83
Log Po/w (MLOGP) : 4.44
Log Po/w (SILICOS-IT) : 5.37
Consensus Log Po/w : 4.87

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.14
Solubility : 0.000354 mg/ml ; 0.000000727 mol/l
Class : Poorly soluble
Log S (Ali) : -7.02
Solubility : 0.0000467 mg/ml ; 0.0000000958 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.81
Solubility : 0.00000758 mg/ml ; 0.0000000156 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.89

Safety of [ 4091-99-0 ]

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:

Application In Synthesis of [ 4091-99-0 ]

* 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 [ 4091-99-0 ]

[ 4091-99-0 ] Synthesis Path-Downstream   1~8

  • 2
  • [ 4091-99-0 ]
  • [ 106070-31-9 ]
YieldReaction ConditionsOperation in experiment
With rose bengal maleimide; sodium hydroxide; at 20.0℃; for 0.5h; Production of ROS was detected using 20,70-dichlorodihydrofluorescein diacetate (H2DCF-DA) (Wako). H2DCF-DA (10 mM) wasfirst treated with NaOH (10 mM) for 30 min at room temperature to generate H2DCF, which is a ROS indicator that can be rapidly oxidized to generate highly fluorescent 2',7'-dichlorodihydrofluorescein. H2DCF (10 lM) and rose bengal (10 lM) were mixed in100 lL T buffer and loaded on a MicroWell 96-well optical bottom plate (Nunc, Rochester, NY, USA) or on a glass (12-mm)-bottomed dish (IWAKI). The solution was irradiated with US (1 MHz, dutycycle 30%, 0.3 W/cm2) using a Sonitron2000V equipped with anUS probe (/ 6-mm). After irradiation, fluorescence spectra were measured at an excitation wavelength of 492 nm using an FP-6600 spectrofluorometer (Jasco).
  • 3
  • [ 4091-99-0 ]
  • [ 76-54-0 ]
  • 4
  • [ 2044-85-1 ]
  • [ 4091-99-0 ]
  • 5
  • [ 4091-99-0 ]
  • C29H22Cl2O7 [ No CAS ]
  • 6
  • [ 4091-99-0 ]
  • C35H30Cl2O7 [ No CAS ]
  • 7
  • [ 4091-99-0 ]
  • C26H18Cl2O5 [ No CAS ]
  • 8
  • [ 7314-44-5 ]
  • [ 4091-99-0 ]
  • C33H26Cl2O9 [ No CAS ]
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