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[ CAS No. 88495-63-0 ] {[proInfo.proName]}

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Chemical Structure| 88495-63-0
Chemical Structure| 88495-63-0
Structure of 88495-63-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 88495-63-0 ]

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Product Details of [ 88495-63-0 ]

CAS No. :88495-63-0 MDL No. :MFCD00866204
Formula : C19H28O8 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 384.42 Pubchem ID :-
Synonyms :
Artesunic Acid;WR-256283;HSDB-7458;SM-804;Armax 200;NSC 712571
Chemical Name :4-Oxo-4-(((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)butanoic acid

Calculated chemistry of [ 88495-63-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.46
TPSA : 100.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.11
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 2.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.321 mg/ml ; 0.000836 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0937 mg/ml ; 0.000244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.73
Solubility : 7.22 mg/ml ; 0.0188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 6.67

Safety of [ 88495-63-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 88495-63-0 ]

* 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 [ 88495-63-0 ]

[ 88495-63-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 29390-67-8 ]
  • [ 88495-63-0 ]
  • mono(6-artesunate-amino-6-deoxy)β-cyclodextrin [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% A solutionof 0.5 g ATS (1.2 mmol), 0.4 g EDCI (2.0 mmol), and 0.3 g NHS(2.3 mmol) in DMF (20 mL) was stirred for 45 min in an ice bath,then 1.1 g 1N-bCD (1.0 mmol) was added to the reaction. Themixture was allowed to react for additional 2 h in an ice bathand subsequently for 15 h at room temperature. After the reactionwas completed, the solution was removed by a rotary evaporator,and followed by the addition of double-distilled water.The clear solution was collected by filtration, and then waspoured into acetone. The precipitate was collected and purifiedon a Sephadex LH-20 column with aqueous solution as eluent.The synthetic procedures for mono(6-artesunate-ethylenediamino-6-deoxy)-b-cyclodextrin (ATS-2NbetaCD), mono(6-artesunate-diethylenetriamino-6-deoxy)-b-cyclodextrin (ATS-3NbetaCD),and mono(6-artesunate-triethylenetetraamino-6-deoxy)-b-cyclodextrin(ATS-4NbetaCD) were similar to the ATS-1NbetaCD describedabove.
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