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[ CAS No. 512-04-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 512-04-9
Chemical Structure| 512-04-9
Structure of 512-04-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 512-04-9 ]

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Product Details of [ 512-04-9 ]

CAS No. :512-04-9 MDL No. :MFCD00016887
Formula : C27H42O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 414.62 Pubchem ID :-
Synonyms :
Chemical Name :(2'R,4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-Tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol

Calculated chemistry of [ 512-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 121.59
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) : -4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.52
Log Po/w (XLOGP3) : 5.67
Log Po/w (WLOGP) : 5.71
Log Po/w (MLOGP) : 4.94
Log Po/w (SILICOS-IT) : 4.29
Consensus Log Po/w : 5.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.98
Solubility : 0.000431 mg/ml ; 0.00000104 mol/l
Class : Moderately soluble
Log S (Ali) : -6.25
Solubility : 0.000235 mg/ml ; 0.000000566 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.0134 mg/ml ; 0.0000322 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.94

Safety of [ 512-04-9 ]

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 [ 512-04-9 ]

* 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 [ 512-04-9 ]

[ 512-04-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 120870-47-5 ]
  • [ 512-04-9 ]
  • diosgen-3-yl ortho-hexynylbenzoate [ No CAS ]
  • 2
  • [ 261952-16-3 ]
  • [ 512-04-9 ]
  • C36H49F3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
4 g With diethylamine; In chloroform; at 20℃; for 12h; Weigh 4.2g of diosgenin in 100mL of chloroform in a 500mL three-necked flask.Add 10 mL of diethylamine,2-methyl-3-trifluoromethylbenzyl bromide 3.0g,Stir, incubate at room temperature for 12h,HPLC (chromatographic conditions: Column: Agilent Zorbax SB-C18 (4.6mm × 150mm, 5um), mobile phase: acetonitrile-water (90:10), flow rate: 1.0mL.min-1, detection wavelength: 203nm, column temperature: 35 ) Detect the total reaction of diosgenin, evaporate chloroform to reduce the liquid volume to 1/4, cool to 5 and crystallize overnight, filter, HPLC track the reaction and separation and purification process of the product, and dry the solid at 60 for 4 h That is, 4.0 g of the product was obtained as a yellow powder.
  • 3
  • [ 261952-19-6 ]
  • [ 512-04-9 ]
  • C36H49F3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
4.3 g With diethylamine; In dichloromethane; at 40.0℃; for 8.0h; Weigh 4.2 g of diosgenin in 100 mL of dichloromethane in a 500 mL three-necked flask.10 mL of diethylamine and 3.0 g of <strong>[261952-19-6]4-methyl-3-trifluoromethylbenzyl bromide</strong> were added,Stir, incubate at 40 C for 8h,HPLC (chromatographic conditions: Column: Agilent Zorbax SB-C18 (4.6mm × 150mm, 5um), mobile phase: acetonitrile-water (90:10), flow rate: 1.0mL.min-1, detection wavelength: 203nm, column temperature: 35 ) Detect the total reaction of diosgenin. Dichloromethane was distilled off until the liquid volume was reduced to 1/4. The solution was cooled to 5 and crystallized overnight.The separation and purification process of the reaction and product were followed by HPLC. The solid was dried at 60 C for 4h.This gave 4.3 g of product as a yellow powder.
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