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[ CAS No. 23783-42-8 ] {[proInfo.proName]}

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Chemical Structure| 23783-42-8
Chemical Structure| 23783-42-8
Structure of 23783-42-8 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Qing Yun Li ; Leigh Anna Hunt ; Kalpani Hirunika Wijesinghe , et al. DOI:

Abstract: Strong photoinduced oxidants are important to organic synthesis and solar energy conversion, to chemical fuels or electric. For these applications, visible light absorption is important to solar energy conversion and long-lived excited states are needed to drive catalysis. With respect to these desirable qualities, a series of five 5,6-dicyano[2,1,3]benzothiadiazole (DCBT) dyes are examined as organic chromophores that can serve as strong photooxidants in catalytic systems. The series utilizes a DCBT core with aryl groups on the periphery with varying electron donation strengths relative to the core. The dyes are studied via both steady-state and transient absorption and emission studies. Additionally, computational analysis, voltammetry, crystallography, and absorption spectroelectrochemistry are also used to better understand the behavior of these dyes. Ultimately, a strong photooxidant is arrived at with an exceptionally long excited state lifetime for an organic chromophore of 16 μs. The long-lived excited state photosensitizer is well-suited for use in catalysis, and visible light driven photosensitized water oxidation is demonstrated using a water-soluble photosensitizer.

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; ; ; 51364-51-3 ; 538-75-0 ; 584-08-7 ; 1122-91-4 ; 123-30-8 ; 108-88-3 ; 109-77-3 ; 64-19-7 ; 603-35-0

Product Details of [ 23783-42-8 ]

CAS No. :23783-42-8 MDL No. :MFCD00041756
Formula : C9H20O5 Boiling Point : -
Linear Structure Formula :H(OCH2CH2)4OCH3 InChI Key :ZNYRFEPBTVGZDN-UHFFFAOYSA-N
M.W : 208.25 Pubchem ID :90263
Synonyms :
Chemical Name :2,5,8,11-Tetraoxatridecan-13-ol

Calculated chemistry of [ 23783-42-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.88
TPSA : 57.15 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.84
Log Po/w (XLOGP3) : -1.05
Log Po/w (WLOGP) : -0.33
Log Po/w (MLOGP) : -0.95
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.26
Solubility : 376.0 mg/ml ; 1.8 mol/l
Class : Highly soluble
Log S (Ali) : 0.34
Solubility : 454.0 mg/ml ; 2.18 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.63 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.58

Safety of [ 23783-42-8 ]

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 [ 23783-42-8 ]

* 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.

  • Downstream synthetic route of [ 23783-42-8 ]

[ 23783-42-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 335349-57-0 ]
  • [ 23783-42-8 ]
  • [ 335349-70-7 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In dimethyl sulfoxide; Example E4 4-Iodo-5-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-2-nitro-phenylamine Prepared from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (9.48 g, 32 mmol), tetraethyleneglycol monomethyl ether (19 g, 91 mmol) and KOH (2.31 g, 35 mmol) in DMSO (25 mL) at 60 C. according to the general procedure E. Obtained as a red oil (8.4 g). MS (ISP) 471 [(M+H)+].
  • 2
  • [ 5394-23-0 ]
  • [ 23783-42-8 ]
  • C30H44N2O10 [ No CAS ]
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