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[ CAS No. 118288-08-7 ] {[proInfo.proName]}

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Chemical Structure| 118288-08-7
Chemical Structure| 118288-08-7
Structure of 118288-08-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 118288-08-7 ]

CAS No. :118288-08-7 MDL No. :MFCD21607521
Formula : C22H29N3O4S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 431.55 Pubchem ID :-
Synonyms :
FRG-8813;(+)-Lafutidine
Chemical Name :(+)-(Z)-2-((Furan-2-ylmethyl)sulfinyl)-N-(4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)oxy)but-2-en-1-yl)acetamide

Calculated chemistry of [ 118288-08-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.45
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 120.83
TPSA : 103.88 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.533 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.25 mg/ml ; 0.000579 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.25
Solubility : 0.000245 mg/ml ; 0.000000568 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.23

Safety of [ 118288-08-7 ]

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 [ 118288-08-7 ]

* 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 [ 118288-08-7 ]

[ 118288-08-7 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 110-89-4 ]
  • [ 118287-95-9 ]
  • [ 118288-08-7 ]
  • 2
  • 2-Bromo-4-[1,3]dioxolan-2-yl-pyridine [ No CAS ]
  • [ 118288-08-7 ]
  • 3
  • [ 118289-22-8 ]
  • [ 118288-08-7 ]
  • 4
  • [ 118289-20-6 ]
  • [ 118288-08-7 ]
  • 5
  • 2-((Z)-4-Chloro-but-2-enyloxy)-4-[1,3]dioxolan-2-yl-pyridine [ No CAS ]
  • [ 118288-08-7 ]
  • 6
  • [ 118289-19-3 ]
  • [ 118288-08-7 ]
  • 7
  • [ 118289-21-7 ]
  • [ 118288-08-7 ]
  • 8
  • [ 118289-23-9 ]
  • [ 118288-08-7 ]
  • 9
  • (2Z)-4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-amine [ No CAS ]
  • p-nitrophenyl 2-(furfurylsulfinyl)acetate [ No CAS ]
  • [ 118288-08-7 ]
YieldReaction ConditionsOperation in experiment
87% In Isopropyl acetate; at 35 - 40℃; for 5.0h; 3) Transfer the above isopropyl acetate solution to a reaction flask, add 61 g of compound (III) and stir at 35-40 C for 5 hours.The reaction mixture was washed with 200 ml of 5% sodium hydroxide solution (twice), 200 ml of water at 20-30 C,After washing with 200 ml of 5% saline, it was dried over anhydrous sodium sulfate and filtered; 4) The filtrate was evaporated under reduced pressure at 40-50 C, and 100 ml of isopropyl ether was added.After stirring at 60 to 70 C for 30 minutes, slowly reduce the temperature to room temperature, and then stir at 5 to 10 C for half an hour, and filter; 5) The filter cake was dried under vacuum at 40-45 C for 10 hours to obtain 74 g of lafuridine; the yield was 87%; the purity was 99.86%; the total impurities were 0.14%; dihydrolafuridine was not detected.
60% In ethyl acetate; at 20℃; prepared in the Example 2 enamine oil(compound of Formula 2) 13. 2g (0 · 05mol) was added 70mL of ethyl acetate, stirred to dissolve, then add 2-furyl-methanesulfonyl-nitrophenol acetate ester (formula 3 compound) 15. 6g (0. 05mol, HPLC purity 99.5%), the reaction mixture was stirred at room temperature for 3-4 hours, TLC the reaction was complete. Water was added 100mL, with concentrated hydrochloric acid to adjust PH 4, filtered, separated and the aqueous phase was added 150 mL of dichloromethane, potassium carbonate was added to the PH adjusted to about 10 and then separated and the aqueous layer was extracted 80mL of dichloromethane was added. The combined organic phases were washed with 30% potassium carbonate solution (100mLX4), washed with water (lOOmLX 5), the organic phase was separated, dried over anhydrous sodium sulfate, filtered, and concentrated to dryness, ethyl acetate was added 100mL, stirred at room temperature for crystallization , filtered crude, and then recrystallized from ethanol, active carbon, filtered hot, ice cooling crystallization, filtration, and dried to give a white solid 13. 5g, yield (calculated from the compound of formula 6) 60%, HPLC purity 99 88%.
  • 10
  • [ 146270-02-2 ]
  • [ 118288-08-7 ]
  • 11
  • (Z)-4-((4-(Piperidin-1-ylmethyl)pyridin-2-yl)oxy)but-2-en-1-ol [ No CAS ]
  • [ 118288-08-7 ]
  • 12
  • C15H21ClN2O [ No CAS ]
  • [ 118288-08-7 ]
  • 13
  • 2-chloro-4-(1-piperidinomethyl)-pyridine [ No CAS ]
  • [ 118288-08-7 ]
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