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

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2D 3D

Structure of 4091-99-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4091-99-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4091-99-0 ]

SDS Specification

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	Chemical Name :	2,7-Dichlorodihydrofluorescein diacetate

Calculated chemistry of [ 4091-99-0 ] Expand+

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 Å²

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

1
[ 4091-99-0 ]
[ 18362-80-6 ]

Reference： [1]Analytical Chemistry,1981,vol. 53,p. 2110 - 2114
[2]Angewandte Chemie - International Edition,2006,vol. 45,p. 4013 - 4015
[3]ACS Catalysis,2018,vol. 8,p. 59 - 62
[4]Chemistry - An Asian Journal,2019,vol. 14,p. 4352 - 4357

2
[ 4091-99-0 ]
[ 106070-31-9 ]

Yield	Reaction Conditions	Operation 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).

Reference： [1]Angewandte Chemie - International Edition,2006,vol. 45,p. 4013 - 4015
[2]Photochemistry and Photobiology,2008,vol. 84,p. 1238 - 1243
[3]Photochemistry and Photobiology,2013,vol. 89,p. 432 - 441
[4]Photochemistry and Photobiology,2014,vol. 90,p. 596 - 608
[5]PLoS ONE,2014,vol. 9
[6]RSC Advances,2016,vol. 6,p. 15929 - 15936
[7]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 4212 - 4217
[8]European Journal of Organic Chemistry,2019,vol. 2019,p. 3534 - 3541
[9]Chemistry - An Asian Journal,2019,vol. 14,p. 4352 - 4357

3
[ 4091-99-0 ]
[ 76-54-0 ]