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[ CAS No. 141-53-7 ] {[proInfo.proName]}

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Chemical Structure| 141-53-7
Chemical Structure| 141-53-7
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Product Citations

Product Citations

Han, Guanqun ;

Abstract: Mankind's sustainable development not only requires the capture and conversion of renewable energies but also necessitates the production of chemical goods from renewable carbon sources. Biomass is the only accessible and renewable carbon source. One major class of biomass is degradative small molecules, among which 5-hydroxymethylfurfural (HMF) is considered as a platform chemical and it can serve as a starting material to produce various upgrading compounds, eg, the oxidation products, 2, 5-furan dicarboxylic acid (FDCA), and 2, 5-diformylfuran (DFF), can act as biopolymer precursors. In this dissertation, we successfully demonstrated that ultrathin Ni/CdS nanosheets can be efficient photocatalyst to produce value-added bioproducts (eg, furoic acid, DFF, and FDCA) from biomass-derived molecules. Even more desirable is that the oxidative biomass upgrading can be integrated with H2 production.

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Product Details of [ 141-53-7 ]

CAS No. :141-53-7 MDL No. :MFCD00013101
Formula : CHNaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HLBBKKJFGFRGMU-UHFFFAOYSA-M
M.W : 68.01 Pubchem ID :2723810
Synonyms :

Calculated chemistry of [ 141-53-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 4
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 7.14
TPSA : 40.13 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.45
Log Po/w (XLOGP3) : -0.2
Log Po/w (WLOGP) : -1.63
Log Po/w (MLOGP) : -1.13
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : -3.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.14
Solubility : 49.8 mg/ml ; 0.732 mol/l
Class : Very soluble
Log S (Ali) : -0.19
Solubility : 44.3 mg/ml ; 0.651 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.97
Solubility : 639.0 mg/ml ; 9.4 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 141-53-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 141-53-7 ]

* 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 [ 141-53-7 ]

[ 141-53-7 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 141-53-7 ]
  • [ 628-36-4 ]
  • 2
  • [ 123-75-1 ]
  • [ 141-53-7 ]
  • [ 59378-87-9 ]
  • [ 56-40-6 ]
  • [ 609-36-9 ]
  • 3
  • [ 141-53-7 ]
  • sodium-salt of 4-ethyl-pyridine-3-sulfonic acid [ No CAS ]
  • [ 52830-20-3 ]
  • 4
  • [ 141-53-7 ]
  • [ 1421-65-4 ]
  • [ 57085-16-2 ]
  • 5
  • [ 50-00-0 ]
  • [ 923035-05-6 ]
  • [ 141-53-7 ]
  • [ 123441-03-2 ]
YieldReaction ConditionsOperation in experiment
Example 8; Obtaining (S)-N-ethyl-3-[1-(dimethylamino)ethyl]-N-methylphenylcarbamate [Rivastigmine] 2.5 mL of 98% formic acid, 0.4 g of sodium formiate and 1 mL of 37% formaldehyde aqueous solution are added to 0.5 g of the compound of formula (II) [Example 7]. The mixture is heated under reflux and maintained at this temperature until the end of the reaction. It is processed by adding 5 mL of methylene chloride and the mixture is adjusted to pH 8.7. The separated organic phase is distilled until obtaining a residue that is purified by column chromatography and is identified as the desired product. 1H NMR: delta 1.15-1.2 (2*t, 3H, N-CH2-CH3) ; delta 1.3 (d, 3H, -CH-CH3) ; delta 2.2 (s, 6H, N-CH3); delta 2.96-3.04 (2*s, 3H, OCN-CH3); 3.2 (q, 1H, -CH-CH3) ; delta 3.36-3. 44 (2*q, 2H, N-CH2-CH3) ; delta 6.96 (d, 1H, Ar-H); delta 7.05 (s, 1H, Ar-H); delta 7.10 (d, 1H, Ar-H); delta 7.3 (t, 1H, Ar-H)
  • 6
  • [ 7343-34-2 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 7664-39-3 ]
  • [ 141-53-7 ]
  • [ 124-40-3 ]
  • [ 1146622-17-4 ]
  • [Zn(3,5-dimethyl-1,2,4-triazolato)(formate)]*0.167Me2NH*0.25H2O [ No CAS ]
  • 7
  • [ 7343-34-2 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 7664-39-3 ]
  • [ 141-53-7 ]
  • [ 124-40-3 ]
  • [ 1146622-17-4 ]
  • [Zn(3,5-dimethyl-1,2,4-triazolato)(formate)]*0.167Me2NH*0.25H2O [ No CAS ]
  • 8
  • [ 141-53-7 ]
  • [ 121148-00-3 ]
  • C12H20N2O5 [ No CAS ]
  • 9
  • [ 7343-34-2 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 141-53-7 ]
  • [Zn4(dmtz)3(OH)3(formate)](NO3)}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With dimethyl amine; In water; at 120℃; for 72h;Autoclave; High pressure; A mixture of Zn(NO3)2·6H2O (60 mg, 0.2 mmol), HCOONa·2H2O (14 mg, 0.1 mmol), Hdmtz(19 mg, 0.2 mmol), an aqueous dimethylamine solution (0.3 mmol, 33percent), and H2O (3 ml) was placed in a Teflon-linedstainless steel vessel (12 ml), heated at 120 °C for 72 h, and then cooled to room temperature at a rate of 5 °C/h. Colorlessblock crystals of 1 were collected by filtration, washed with water, and dried in air to afford 22 mg (62percent based on Zn) of theproduct. Anal. calcd. for C13H22N10O8Zn4 (percent): C 22.06, H 3.13, N 19.79. Found (percent): C 22.12, H 3.09, N, 19.82. IR(KBr, cm?1): 3476(m), 1612(s), 1527(m), 1451(m), 1385(m), 1340(m), 1129(w), 1036(w), 881(w), 772(w), 700(w), 546(m).
  • 10
  • [ 141-53-7 ]
  • [ 146014-66-6 ]
  • [ 1379337-67-3 ]
YieldReaction ConditionsOperation in experiment
77% In methanol; dimethyl sulfoxide; at 80℃;Inert atmosphere; A dry and argon-flushed Schlenck-tube equipped with a magnetic stirrer and a septum was charged with a solution of 3 (1.0 g, 3.57 mmol) in dimethylsulfoxide (4 mL) and a solution of sodium methanoate in methanol (5.4 M, 1mL, 5.4 mmol) was added dropwise. The reaction mixture was stirred overnight at 80 C and was hydrolysed with water (20 mL). The mixture was extracted with EtOAc (3 x 30 mL), the organic phases were combined, washed with water (3 x 50 mL), brine (50 mL), dried over MgSO4, filtered and the solvent was evaporated under reduced pressure to afford the ester 5 (800 mg, 77%) as yellow oil.
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