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[ CAS No. 91-10-1 ] {[proInfo.proName]}

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Chemical Structure| 91-10-1
Chemical Structure| 91-10-1
Structure of 91-10-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 91-10-1 ]

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Product Details of [ 91-10-1 ]

CAS No. :91-10-1 MDL No. :MFCD00064434
Formula : C8H10O3 Boiling Point : -
Linear Structure Formula :C6H3(OCH3)2OH InChI Key :KLIDCXVFHGNTTM-UHFFFAOYSA-N
M.W : 154.16 Pubchem ID :7041
Synonyms :
Syringol;Pyrogallol 1,3-dimethyl ether

Calculated chemistry of [ 91-10-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.45
TPSA : 38.69 ?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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.49 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 4.27 mg/ml ; 0.0277 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.34 mg/ml ; 0.00867 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 91-10-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 91-10-1 ]

* 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 [ 91-10-1 ]

[ 91-10-1 ] Synthesis Path-Downstream   1~12

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  • forest plant material [ No CAS ]
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  • wood [ No CAS ]
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  • 8
  • [ 50-00-0 ]
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  • [ 530-56-3 ]
  • [ 6638-05-7 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; COMPARATIVE EXAMPLE 1 310 g of 2,6-dimethoxyphenol, 300 g of 38 wtpercent formalin, and 810 g of 10percent wtpercent aqueous sodium hydroxide were reacted for 60 hours at 25° C. under a pressure of 0 kg/cm2 -G, the reaction mixture was and then neutralized with sulfuric acid, to obtain 80 g of 2,6-dimethoxy-4-(hydroxymethyl)phenol. (Yield: 22 molpercent) 25 g of the obtained 2,6-dimethoxy-4-(hydroxymethyl)phenol was reacted in 320 ml of methanol in the presence of 0.375 wtpercent of platinum-alumina catalyst and hydrogen for 4 hours at 200° C. at 199 kg/cm2 -G, and 15 g of 2,6-dimethoxy-4-methylphenol was obtained. (Yield: 66 molpercent) The yield on the basis of the amount of the raw material was 15 molpercent.
With sodium hydroxide; COMPARATIVE EXAMPLE 1 310g of 2,6-dimethoxyphenol, 300 g of 38 wtpercent formalin, and 810 g of 10 wtpercent aqueous sodium hydroxide were reacted for 60 hours at 25 °C under a pressure of 0 kg/cm2-G, the reaction mixture was and then neutralized with sulfuric acid, to obtain 80 g of 2,6-dimethoxy-4-(hydroxymethyl)phenol. (Yield: 22 molpercent) 25 g of the obtained 2,6-dimethoxy-4-(hydroxymethyl)phenol was reacted in 320 ml of methanol in the presence of 0.375 wtpercent of platinum-alumina catalyst and hydrogen for 4 hours at 200 °C at 199 kg/cm2-G, and 15 g of 2,6-dimethoxy-4-methylphenol was obtained. (Yield: 66 molpercent) The yield on the basis of the amount of the raw material was 15 molpercent.
  • 9
  • [ 38222-83-2 ]
  • peracetylated glucose sulfoxide [ No CAS ]
  • [ 91-10-1 ]
  • [ 108-95-2 ]
YieldReaction ConditionsOperation in experiment
14.9 mg (56%) With pyridine; BF3.Et2O; Tf2O; In dichloromethane; Preparation of 2,3,4,6-Tetra-O-benzyl-beta-D-glucopyranosyl-2,6-dimethoxy Phenol Peracetylated glucose sulfoxide (50.1 mg, 0.1098 mmol) and 2,6-di-t-butyl-4-methyl pyridine (47.4 mg, 0.231 mmol) were azeotroped 3 times with toluene. Flame dried 4 angstrom sieves and a stir bar were added to the flask, followed by 3 ml of CH2Cl2. This solution is stirred for 45 minutes and then cooled to -78°. 185 muL of a stock solution containing 100 muL of Tf2O and 900 muL of CH2Cl2 is added (0.1098 mmol of Tf2O). The reaction is warmed to -60°, maintained at this temperature for 20 minutes, and then cooled back to -78°. 2,6-dimethoxy phenol (8.4 mg, 0.0545 mmol) is dissolved in 1 ml of CH2Cl2 and BF3.Et2O (140 muL, 1.098 mmol) is added. This solution is added to the activated sulfoxide by syringe. The reaction is allowed to warm to 0° and then filtered through a plug of silica gel with ethyl acetate into a flask containing 200 muL of pyridine. This filtrate is concentrated and purified by flash chromatography (45percent EtOAc/petroleum ether) to give 14.9 mg (56percent) of the title compound. Rf 0.27 (50percent EtOAc/petroleum ether); 1H NMR (CDCl3, 500 MHz) delta 7.05 (t, J=8.5 Hz, 1H, Ha of phenol), 6.59 (d, J=8 Hz, 2H, Hb of phenol), 5.25-5.36 (m, 3H, H2, H3, and H4), 5.10 (d, J=7.5 Hz, 1H, H1), 4.28 (dd, J=12.3 Hz, J=5 Hz, 1H, H6), 4.15 (dd, J=12 Hz, J=2.5 Hz, H6') 3.86 (s, 6H, 2*Me on phenol), 3.70-3.73 (m, 1H, H5), 2.05-2.06 (m, 12H, 4 acetates).
  • 10
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  • [ 180092-32-4 ]
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  • 11
  • [ 9005-53-2 ]
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  • [ 2785-87-7 ]
  • [ 97-54-1 ]
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  • [ 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.
  • 12
  • [ 91-10-1 ]
  • [ 365564-07-4 ]
  • 2',3,4',5-tetramethoxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-4-ol [ No CAS ]
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