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

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Chemical Structure| 4282-31-9
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Product Citations

Product Citations

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 : -
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 Ų

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: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 [ 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   1~6

  • 1
  • [ 13679-74-8 ]
  • [ 1918-79-2 ]
  • [ 4282-31-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 1134,1141
  • 2
  • [ 3141-27-3 ]
  • [ 124-38-9 ]
  • [ 7311-63-9 ]
  • [ 4282-31-9 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 21, p. 4562 - 4570
  • 3
  • [ 4282-31-9 ]
  • [ 74-88-4 ]
  • [ 50340-79-9 ]
YieldReaction ConditionsOperation in experiment
28% With sodium carbonate In DMF (N,N-dimethyl-formamide) at 20℃; Thiophene-2,5-dicarboxylic acid (1.72 g, 10 mmol) and sodium carbonate (3.18 g, 30 mmol) suspended in dimethylformamide (25 mL) were stirred with methyl iodide (623 uL) at room temperature overnight. The sodium salt of the desired product was extracted with water, and 12 M hydrochloric acid was added to the combined aqueous layer. The desired product was extracted with ethyl acetate, and the combined organic layer was washed with saturated aqueous ammonium chloride, dried over anhydrous magnesium sulfate and purified by silica gel column chromatography to give 0.49 g of the desired product as a colorless solid (yield 28percent). XH-NMR (ppm in CDC13)d 3.93 (s, 3H), 7.77 (d, J = 4.2 Hz, 1H), 7.83 (d, J = 4.2 Hz, 1H).LC/MS(ESI) 186(M+).
Reference: [1] Patent: WO2004/108683, 2004, A1, . Location in patent: Page 548
  • 4
  • [ 4282-31-9 ]
  • [ 50340-79-9 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 33, p. 11785 - 11794
  • 5
  • [ 4282-31-9 ]
  • [ 7128-64-5 ]
Reference: [1] Helvetica Chimica Acta, 1980, vol. 63, # 2, p. 413 - 419
  • 6
  • [ 4282-31-9 ]
  • [ 112887-68-0 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 20, p. 3519 - 3526
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