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[ CAS No. 498-02-2 ] {[proInfo.proName]}

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Chemical Structure| 498-02-2
Chemical Structure| 498-02-2
Structure of 498-02-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 498-02-2 ]

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Product Details of [ 498-02-2 ]

CAS No. :498-02-2 MDL No. :MFCD00008747
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :(H3CO)(HO)C6H3COCH3 InChI Key :DFYRUELUNQRZTB-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :2214
Synonyms :
Acetovanillone
Chemical Name :1-(4-Hydroxy-3-methoxyphenyl)ethanone

Calculated chemistry of [ 498-02-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.15
TPSA : 46.53 ?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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 6.18 mg/ml ; 0.0372 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 14.6 mg/ml ; 0.0876 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.876 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 498-02-2 ]

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:

Applications of [ 498-02-2 ]

Apocynin (CAS: 498-02-2) can be used in the preparation of Bosutinib (SKI-606) (CAS: 380843-75-4). Bosutinib, a small molecule that inhibits BCR-ABL and src tyrosine kinases, is utilized for treating chronic myelogenous leukemia.

Application In Synthesis of [ 498-02-2 ]

* 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 [ 498-02-2 ]

[ 498-02-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 498-02-2 ]
  • [ 2478-38-8 ]
  • 2
  • feruloyl CoA [ No CAS ]
  • [ 2478-38-8 ]
  • [ 498-02-2 ]
  • 3
  • [ 9005-53-2 ]
  • [ 91-10-1 ]
  • [ 2785-87-7 ]
  • [ 97-54-1 ]
  • [ 2478-38-8 ]
  • [ 7786-61-0 ]
  • [ 458-36-6 ]
  • [ 2305-13-7 ]
  • [ 2503-46-0 ]
  • [ 306-08-1 ]
  • [ 14059-92-8 ]
  • [ 2983-65-5 ]
  • [ 5650-43-1 ]
  • [ 498-02-2 ]
YieldReaction ConditionsOperation in experiment
With water;HUSY (Si/Al=15); at 250℃; under 5250.53 Torr; for 2h;Inert atmosphere;Product distribution / selectivity; In an autoclave (batch reactor) lignin (0.5 g), HUSY (Si/Al=15) (0.5 g) and mixture of water and organic solvent (30 g) were charged. After flushing the reactor with nitrogen gas for 3 times, nitrogen (7 bar) was charged. Reactor was heated up to 230° C. under the stirring (100 rpm). After attaining the desired temperature of 230° C. stirring was increased up to 500 rpm. Reaction was stopped after 30 minutes. Analysis of reaction mixture was done by GC, GC-MS. The lignin used in these examples were organosolv or dealkaline.Yield: >25percentMass balance: >90percent.The effect of reaction temperature and reaction time on depolymerization reaction is demonstrated by the results presented in Table 8 using SiO2-Al2O3 as catalyst*. TABLE 8 Exp. Time Lignin Product yield, Mass balance, No. (min.) conversion percentpercentNo. percent 1. 30 85 26 80 2. 60 85 41 86 3. 90 92 50 84 4. 120 95 70 85 Lignin, 0.5 g; HUSY (Si/Al = 15), 0.5 g; N2 Pressure, 7 bar (at)RT; Temperature, 250° C.No.Monomer and dimer products soluble in water/organic solvents.
  • 4
  • bamboo lignine [ No CAS ]
  • [ 2478-38-8 ]
  • [ 121-33-5 ]
  • [ 498-02-2 ]
  • [ 134-96-3 ]
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