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[ CAS No. 605-70-9 ] {[proInfo.proName]}

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Chemical Structure| 605-70-9
Chemical Structure| 605-70-9
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Product Citations

Product Citations

Kopacka, Gabriela ; Wasiluk, Kinga ; Majewski, Pawel W. , et al. DOI: PubMed ID:

Abstract: The fixation of carbon dioxide with is one of the most attractive methods for the green utilization of this greenhouse gas and leads to many valuable chems. This process is characterised by 100% atom efficiency; however, an efficient catalyst is required to achieve satisfactory yields. are recognized as being extremely promising for this purpose. Nevertheless, many of the proposed catalysts are based on ions of rare elements or elements not entirely safe for the environment; this is notable with com. unavailable ligands. In an effort to develop novel catalysts for CO2 fixation on an industrial scale, we propose novel , which consist of aluminum ions coordinated with commercially available (Al@NDC) and their nanocomposites with gold nanoparticles entrapped inside their structure (AlAu@NDC). Due to the application of and 5-amino tetrazole as crystallization mediators, the morphol. of the synthesized materials can be modified. The introduction of gold nanoparticles (AuNPs) into the structure of the synthesized Al-based causes the change in morphol. from nano cuboids to nanoflakes, simultaneously decreasing their porosity. However, the homogeneity of the nanostructures in the system is preserved. All synthesized MOF materials are highly crystalline, and the simulation of PXRD patterns suggests the same tetragonal crystallog. system for all fabricated . The fabricated materials are proven to be highly efficient catalysts for carbon dioxide oxide; and propylene oxide. Applying the synthesized catalysts enables the reactions to be performed under mild conditions (90℃; 1 MPa CO2) within a short time and with high conversion and yield (90% conversion of towards with 89% product yield within 2 h). The developed nanocatalysts can be easily separated from the reaction mixture and reused several times (both conversion and yield do not change after five cycles). The excellent performance of the fabricated catalytic materials might be explained by their high microporosity (from 421 m2 g-1 to 735 m2 g-1); many catalytic centers in the structure exhibit Lewis acids' behavior, increased capacity for CO2 adsorption, and high stability. The presence of AuNPs in the synthesized nanocatalysts (0.8% weight/weight) enables the reaction to be performed with a higher yield within a shorter time; this is especially important for less-active such as propylene oxide (two times higher yield was obtained using a nanocomposite, in comparison with Al- without nanoparticles).

Keywords: metal-organic frameworks ; cyclic carbonates ; heterogeneous catalysts ; nanoparticles ; CO2 fixation ; epoxides

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Product Details of [ 605-70-9 ]

CAS No. :605-70-9 MDL No. :MFCD00014312
Formula : C12H8O4 Boiling Point : -
Linear Structure Formula :C10H8(CO2)2 InChI Key :ABMFBCRYHDZLRD-UHFFFAOYSA-N
M.W : 216.19 Pubchem ID :69065
Synonyms :

Calculated chemistry of [ 605-70-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.87
TPSA : 74.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.147 mg/ml ; 0.00068 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0308 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.321 mg/ml ; 0.00149 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 605-70-9 ]

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 [ 605-70-9 ]

* 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.

  • Downstream synthetic route of [ 605-70-9 ]

[ 605-70-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 4488-40-8 ]
  • [ 605-70-9 ]
  • 2
  • [ 4488-40-8 ]
  • permanganate [ No CAS ]
  • diluted NaOH-solution [ No CAS ]
  • [ 605-70-9 ]
  • 3
  • glyoxal hydrate (trimer) (3C2 H2 O2.2H2 O) [ No CAS ]
  • [ 131543-46-9 ]
  • [ 613-73-0 ]
  • [ 605-70-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; potassium hydroxide; sodium methylate; In methanol; ethanol; ammonia; water; pyrographite; EXAMPLE 7 31.2 parts of o-xylylene dicyanide and 17 parts of glyoxal hydrate (trimer) (3C2 H2 O2.2H2 O), containing 80% of glyoxal to be liberated, are stirred in 200 parts by volume of methanol. With stirring and under nitrogen, 21.6 parts of powdered sodium methylate are added to the reaction mixture by small amounts at 0 C to 5 C. After addition of sodium methylate, stirring is continued for 5 hours at 0 to 5 C under nitrogen. The slightly brown coloured reaction mixture is subsequently diluted with 200 parts of ethanol, treated with 56 parts of powdered potassium hydroxide and slowly heated to 190 C under nitrogen, in the process of which the methanol is distilled off and ammonia escapes at 80 C. After it has been stirred for 15 hours at 185-190 C under nitrogen, the reaction mixture is cooled to 100 C and diluted with 1000 parts by volume of water. The dark brown, clear solution is decolourised in a steam bath with 15 parts of activated carbon and acidified with 150 parts by volume of concentrated hydrochloric acid. The precipitated acid is filtered off hot with suction and the filter cake is washed neutral with water. Yield: 30 parts of naphthalene-1,4-dicarboxylic acid (69% of theory) in the form of a pale yellow crystalline powder with a melting point of 310-315 C.
  • 4
  • [ 82410-79-5 ]
  • [ 605-70-9 ]
  • [ 7732-18-5 ]
  • [ 20667-12-3 ]
  • ([Ag3(1,4-bis(2-methylimidazol-1-ylmethyl)benzene)2(naphthalene-1,4-dicarboxylate)1.5]*H2O)(n) [ No CAS ]
  • 5
  • europium(III) chloride hexahydrate [ No CAS ]
  • [ 865169-07-9 ]
  • [ 605-70-9 ]
  • Eu(3+)*C20H11N4O2(1-)*C12H6O4(2-)*2H2O [ No CAS ]
  • 6
  • [ 10196-18-6 ]
  • [ 4054-67-5 ]
  • [ 605-70-9 ]
  • [Zn4O(3,3',5,5'-tetramethyl-4,4'-bipyrazole)2(naphthalene-1,4-dicarboxylic acid)] [ No CAS ]
  • 7
  • europium(III) chloride hexahydrate [ No CAS ]
  • [ 605-70-9 ]
  • [ 7732-18-5 ]
  • [ 118996-38-6 ]
  • [Eu(4,4′,4″-tricarboxytriphenylamine(-2H))(1,4-naphthalenedicarboxylic acid(-1H))*H2O]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% Autoclave; High pressure; H3TCA (0.019g,0.05mmol), H2NDC (0.0108g,0.05mmol) and EuCl3*6H2O (0.0732g, 0.2mmol)were dissolved in H2O (6mL),which were placed in a10 mL Teflon vessel within the autoclave. The mixture was heated at 125 C for 3 days and then cooled to room temperature at a rate of 5 C/h. Yellow block crystals of 1 were obtained (yield:15% based on EuCl3 * 6H2O). Elemental ana-lysis (%):Calcd for C33H22EuNO11: H,2.89;C,52.07;N,1.84.Found:H, 2.87;C,52.10;N,1.83.IR(KBr,cm1): 3413(s),2923(m),2530(m), 1684(s),1610(s),1404(s),1280(w),851(m),779(m),582(w).
  • 8
  • [ 605-70-9 ]
  • terbium(III) chloride hexahydrate [ No CAS ]
  • [ 7732-18-5 ]
  • [ 118996-38-6 ]
  • [Tb(4,4′,4″-tricarboxytriphenylamine(-2H))(1,4-naphthalenedicarboxylic acid(-1H))*H2O]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
16% Autoclave; High pressure; A mixture of H3TCA (0.019g, 0.05mmol), H2NDC (0.0108g, 0.05 mmol), TbCl3 6H2O (0.0747g, 0.2mmol), and H2O (6mL) was sealed in a 10mL Teflon-lined stainless steel autoclave, and heated at 125 C for 3 days under autogenous pressure. Then the system was cooled to room temperature at a rate of 5 C/h. Yellow block crystals of 2 were collected in 16% yield(based on TbCl3 * 6H2O). Elemental analysis (%): Calcd for C33H22TbNO11: H,2.87;C,51.60;N, 1.82. Found: H,2.86;C,51.57;N,1.85.IR(KBr,cm-1): 3399(s),2923 (w),2591(w),1930(w),1598(s),1404(s),1280(s),1183(m),851(m),779(m),582(w).
  • 9
  • [ 82410-79-5 ]
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 605-70-9 ]
  • [Co(1,4-bis(2-methylimidazol-1-methyl)benzene)(1,4-naphthalenedicarboxylate)]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With sodium hydroxide; In ethanol; water; at 90.0℃; for 72h;pH 7.0;Autoclave; A solution of H2ndc (0.2mmol) in 8mL H2O was adjusted to pH 7 with dilute NaOH. Then bix (0.2mmol) in 7mL EtOH and Co(NO3)2·6H2O (0.2mmol) in 7mL H2O were added. The mixture was added to a 30mL Teflon-lined stainless autoclave and it was sealed and heated to 90C for 3days, then cooled to room temperature to give red crystals of 1 in 56% yield (0.060g). Anal. Calc. for C28H24CoN4O4 (1): C, 62.34; H, 4.48; N, 10.39. Found: C, 62.23; H, 4.42; N, 10.34%. IR data (cm-1): 1542 s, 1515 m, 1420 s, 1367 s, 1264 m, 1207 w, 1153 w, 1001 w, 834 m, 777 s, 744 s, 666 m.
  • 10
  • [ 82410-79-5 ]
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 605-70-9 ]
  • [Cd(1,4-bis(2-methyl-imidazol-1-methyl)benzene)(ndc)]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% With sodium hydroxide; In ethanol; water; at 95.0℃; for 72h;Autoclave; High pressure; General procedure: The solution of bib (0.2 mmol) in 5 mL EtOH and Zn(NO3)2.4H2O(0.2 mmol) in 5 mL H2O were added to H2ndc (0.20 mmol) and NaOH (0.18 mmol) in 5 mL H2O. The mixture was added to a 25 mL Teflon-lined stainless autoclave and this was sealed and heated to 95 C for 3 days and then cooled to room temperature to give the crystals 1 (Yield: 0.042 g, 42% based on H2ndc ligand).
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