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[ CAS No. 1450-72-2 ] {[proInfo.proName]}

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Chemical Structure| 1450-72-2
Chemical Structure| 1450-72-2
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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 [ 1450-72-2 ]

CAS No. :1450-72-2 MDL No. :MFCD00002380
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :HOC6H3(CH3)C(O)CH3 InChI Key :YNPDFBFVMJNGKZ-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :15068
Synonyms :
Chemical Name :1-(2-Hydroxy-5-methylphenyl)ethanone

Calculated chemistry of [ 1450-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.63
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.428 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.299 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.446 mg/ml ; 0.00297 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1450-72-2 ]

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 [ 1450-72-2 ]

* 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 [ 1450-72-2 ]

[ 1450-72-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 20628-07-3 ]
  • [ 1450-72-2 ]
  • 2
  • [ 104-93-8 ]
  • [ 108-24-7 ]
  • [ 1450-72-2 ]
  • [ 20628-07-3 ]
  • 3
  • [ 1450-72-2 ]
  • [ 77-78-1 ]
  • [ 20628-07-3 ]
YieldReaction ConditionsOperation in experiment
With tetrabutylammomium bromide; sodium hydroxide; In ethanol; water; at 40 - 75℃; for 5h; A 150-mL round bottom flask was charged with compound 6 (35.3 mmol, 5.3 g), sodium hydroxide (36.0 mmol, 1.4 g), and dimethyl sulfate (47.1 mmol, 5.2 g) in aqueous ethanol (15 mL), and tetrabutylammonium bromide (3.5 mmol, 1.1 g) was then added as catalyst. The mixture was stirred first at 40C for 30 min and then at 75C for 4.5 h and extracted with ethyl acetate, and the extract was washed with 15 ml of 5% aqueous NaOH and 50 mL of water three times in succession. The organic layer was dried with anhydrous magnesium sulfate and filtered, and the solvent was removed under reduced pressure to leave 4.55 g(78.5%) of crude compound 7. 1H NMR spectrum (CDCl3), delta, ppm: 2.31 s (3H, CH3), 2.63 s (3H, CH3), 3.89 s (3H, OCH3), 6.87 d (1H, Harom, J = 8.2 Hz), 7.27 d.d (1H, Harom, J = 2.0, 8.2 Hz), 7,54 d (1H, Harom, J = 2.0 Hz).
With sodium hydroxide; In water; at 90℃; for 4.5h; The 26.48g crude product was transferred to 250mL round bottom flask,Add a small amount of tetrabutylammonium bromide or triethyl benzyl ammonium chloride,7g sodium hydroxide,15mL of water and 20mL of dimethyl sulfate,Heated to 90 reaction 4.5h,Add benzene. Obtained 5-methyl-2-methoxyacetophenone (4) crude product 28.0g,Yield 96.9% ,can be directly used for the next step reaction
  • 4
  • [ 1450-72-2 ]
  • [ 74-88-4 ]
  • [ 20628-07-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 18h; Methyl iodide (5.02 mL, 80 mmol) was added to a stirred mixture of hydroxyacetophenone 29 (10.0 g, 67mmol) and anhydrous potassium carbonate (9.19 g, 67 mmol) in dry DMF (120 mL), and the mixture was stirred for 18 h at room temperature. The solvent was removed under vacuum, water was added, and the mixture was extracted with diethyl ether. The extracts were washed well with water to remove traces of DMF, dried and evaporated to give the product which was used without further purification; 1H NMR delta7.53 (d, J = 1.8 Hz, 1H, H-6), 7.24 (dd, J = 6.3 1.8 Hz, 1H, H-4), 6.85 (d, J = 6.3 Hz, 1H, H-3), 3.86 (s,3H, OMe), 2.60 (s, 3H, COMe), 2.28 (s, 3H, ArMe).
With potassium carbonate; In N,N-dimethyl-formamide; A solution of 1 -(2-hydroxy-5-methylphenyl)ethanone (1 g, 6.66 mmol), iodomethane (0.829 mL, 13.32 mmol) and K2C03 (1 .380 g, 9.99 mmol) was stirred in N,N-Dimethylformamide (8 mL) at rt overnight. Cold water (40 mL) was added and the aqueous layer was extracted with DCM (2x50 mL). The combined organic layers were dried over Na2S04, filtered and concentrated in vacuo. The residue was purified by silica gel chromatography (petroleum ether/EtOAc = 40/1 ) to give 1 -(2-methoxy-5-methylphenyl)ethanone (1 .18 g, 7.04 mmol, 106 % yield) as a colorless oil. m/z: [M + H]+ Calcd for C10H13O2 165.2; Found 165.1
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