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[ CAS No. 118525-40-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 118525-40-9
Chemical Structure| 118525-40-9
Structure of 118525-40-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 118525-40-9 ]

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Product Details of [ 118525-40-9 ]

CAS No. :118525-40-9 MDL No. :MFCD22422519
Formula : C21H20O6 Boiling Point : -
Linear Structure Formula :- InChI Key :TUUXBSASAQJECY-UHFFFAOYSA-N
M.W : 368.38 Pubchem ID :5318980
Synonyms :
Anhydroicaritin;Cycloicaritin
Chemical Name :3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Calculated chemistry of [ 118525-40-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.19
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 104.2
TPSA : 100.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.26
Log Po/w (XLOGP3) : 4.77
Log Po/w (WLOGP) : 4.09
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 4.28
Consensus Log Po/w : 3.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.3
Solubility : 0.00183 mg/ml ; 0.00000497 mol/l
Class : Moderately soluble
Log S (Ali) : -6.6
Solubility : 0.0000917 mg/ml ; 0.000000249 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.75
Solubility : 0.000658 mg/ml ; 0.00000179 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.79

Safety of [ 118525-40-9 ]

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 [ 118525-40-9 ]

* 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 [ 118525-40-9 ]

[ 118525-40-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 39539-66-7 ]
  • [ 118525-40-9 ]
  • 3,5-dihydroxy-8-(3-methyl-2-butenyl)-2-(4-methoxyphenyl)-7-(4H-chromen-4-one)(4-methylpiperazin-1-yl)-1-carboxylate hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; at 20℃;Inert atmosphere; Under nitrogen protection,100 ml reaction flask was added compound G 3,5,7-trihydroxy-8- (3-methyl-2-butenyl) -2- (4-methoxyphenyl) -7- (4H-benzo Pyran-4-one) (3.7 g, mmol),Anhydrous tetrahydrofuran 37ml,Stirring to dissolve, Add 2ml of dry triethylamine, stir, slowly dropwise 4-methylpiperazine-1-carbonyl chloride (1.7g, mmol) in tetrahydrofuran 5ml, was added dropwise,The reaction was stirred at room temperature and monitored by TLC until complete reaction of compound G,Suction filtration, the filtrate was concentrated to dryness, the residue was added 10ml of water and stir well,Filtration gave 3,5-dihydroxy-8- (3-methyl-2-butenyl) -2- (4-methoxyphenyl) -7- (4H-chromen-4-one) (4- methylpiperazin- 1 -yl) -1-carboxylate hydrochloride crude product was obtained by column chromatography 2.2 g, yield: 44.5%.
  • 2
  • [ 118525-40-9 ]
  • [ 38226-86-7 ]
YieldReaction ConditionsOperation in experiment
92% With sulfuric acid; acetic acid; at 90℃; for 6h; 3L 80% glacial acetic acid and 900ml 5mol/LSulfuric acid is placed in an eggplant-shaped bottle,After stirring evenly,0.1 mol of product IX was added thereto,The temperature was raised to 90 C to reflux the reaction.TLC (petroleum ether: dichloromethane: methanol = 40:40:1)Tracking the reaction,The reaction was complete after about 6 hours.The reaction is over,After the reaction solution was cooled to room temperature, the pH was adjusted to 7-8 with a saturated sodium hydrogen carbonate solution.Let stand for an hour,A large amount of yellow solid precipitated,Filtering,The filter cake is washed three times with water and then dried at a low temperature.Product X (34 g, yield 92%).
92% With sulfuric acid; acetic acid; at 90℃; for 6h; (10) Dehydration:Mix 3L 80% glacial acetic acid with 900ml 5mol / LSulfuric acid is placed in an eggplant-shaped bottle,After mixing well,Add 0.1 mol of product IX to it,The temperature was raised to 90 C and the reaction was refluxed.TLC (petroleum ether: dichloromethane: methanol = 40: 40: 1) followed the reaction,The reaction was complete after about 6 hours.The reaction is over,After the reaction solution was cooled to room temperature, its pH was adjusted to 7-8 with a saturated sodium bicarbonate solution.Let stand for an hour,A large amount of yellow solids precipitated,Suction filtration,The filter cake was washed three times with water and dried at low temperature.The product X was obtained (34 g, yield 92%).
81% With polyphosphoric acid; air; In N,N-dimethyl-formamide; at 130℃; for 2h; General procedure: To a stirred solution of N,N-dimethylformamide (DMF, 0.3 mL) were added PPA (1 mmol) and carbonyl-containing ortho-allyl/prenylphenols 1 (0.2 mmol) in 5 mL pressure-resistant reaction bottle. The reaction mixture was stirred at 90-160 C until all starting materials were consumed (2-10 h). The reaction mixture was quenched with water and extracted with ethyl acetate. The organic layer was washed with saturated sodium bicarbonate solution, dried over Na2SO4 and evaporated. The resulting crude compound was purified by silica gel column chromatography, affording the pure dihydrobenzofurans/dihydrobenzopyrans 2.
  • 3
  • [ 64-18-6 ]
  • [ 118525-40-9 ]
  • [ 38226-86-7 ]
YieldReaction ConditionsOperation in experiment
93.3% for 20h;Reflux; A solution of icaritin (3 g, 8.2 mmol) in formic acid (50 mL) was stirred at reflux for 20 h. The reaction solution was then poured into crashed ice. The solid thus collected by filtration to give the title compound (3, 2.8 g, 93.3%) as yellow powder. M.p.221-222 (lit. 223, Akai et al., 1935). 1H NMR (400 MHz, CHCl3) δ = 11.47 (s, 1H, 5-OH), 8.17 (d, J = 8.7 Hz, 2H, Ar-H), 7.03 (d, J = 8.7 Hz, 2H, Ar-H), 6.64 (s, 1H, 3-OH), 6.24 (s, 1H, Ar-H), 3.88 (s, 3H, CH3O), 2.89 (t, J = 6.8 Hz, 2H, CH2-CH2-C(CH3)2), 1.88 (t, J = 6.8 Hz, 2H, CH2-CH2-C(CH3)2), 1.37 (s, 6H, (CH3)2).
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