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[ CAS No. 4282-31-9 ] {[proInfo.proName]}

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Chemical Structure| 4282-31-9
Chemical Structure| 4282-31-9
Structure of 4282-31-9 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations      Expand+

Aryal, Pramod ; Bietsch, Jonathan ; Grandhi, Gowri Sankar , et al. DOI:

Abstract: Diarylethenes (DAEs) are an important class ofphotoswitchable compounds that typically undergo reversiblephotochemical conversions between the open and closed cyclizedforms upon treatment with UV light or visible light. In this study,we introduced thioacid functional groups to several photochromicdithienylethene (DTE) derivatives and established a method thatcan be used to prepare these photoswitchable thioacids. Fourthioacid-functionalized diarylethene derivatives were synthesizedthrough the activation of carboxylic acids with N-hydroxysuccini-mide, followed by reactions with sodium hydrosulfide with yields over 90%. These derivatives exhibited reversible photoswitchingand photochromic properties upon treatment with ultraviolet (UV) and visible lights. The thioacid groups on these compounds canact as reaction sites for attaching other desirable functionalities. The photochromic properties of these new derivatives werecharacterized by using ultraviolet?visible (UV?vis) spectroscopy. The photocyclizations of one of the derivatives and its potassiumsalt were also characterized by using nuclear magnetic resonance (NMR) spectroscopy. The anions of the thioacid formed water-soluble photochromic systems, and their applications as colorimetric sensors in agarose hydrogels were demonstrated.

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Zhiling Zheng ; Ali H. Alawadhi ; Omar M. Yaghi DOI:

Abstract: The synthetic scalability of water harvesting metal–organic frameworks (MOFs) is crucial for making these promising materials accessible and widely available for use in household devices. Herein, we present a facile, sustainable, and high-yield synthesis method to produce a series of water-harvesting MOFs, including MOF-303, CAU-23, MIL-160, MOF-313, CAU-10, and Al-fumarate. Using readily available reactants and water as the only solvent, we were able to synthesize these materials at the kilogram scale in a 200 L batch reactor with yields of 84–96% and space-time yields of 238–305 kg/day/m3 under optimized reaction conditions. We also show that our procedure preserves framework crystallinity, porosity, and water-harvesting performance of the MOFs synthesized at scale.

Keywords: Metal-Organic Frameworks ; Materials ; Water Sorption ; Green Synthesis ; Atmospheric Water Harvesting.

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Product Details of [ 4282-31-9 ]

CAS No. :4282-31-9 MDL No. :MFCD00016896
Formula : C6H4O4S Boiling Point : No data available
Linear Structure Formula :HOOCC4H2SCOOH InChI Key :YCGAZNXXGKTASZ-UHFFFAOYSA-N
M.W : 172.16 Pubchem ID :20273
Synonyms :

Calculated chemistry of [ 4282-31-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.24
TPSA : 102.84 ?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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.96 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -3.08
Solubility : 0.143 mg/ml ; 0.000831 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.41
Solubility : 67.1 mg/ml ; 0.39 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 4282-31-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4282-31-9 ]

* 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 [ 4282-31-9 ]
  • Downstream synthetic route of [ 4282-31-9 ]

[ 4282-31-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4282-31-9 ]
  • [ 7128-64-5 ]
Reference: [1] Helvetica Chimica Acta, 1980, vol. 63, # 2, p. 413 - 419
  • 2
  • [ 4282-31-9 ]
  • [ 112887-68-0 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526
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