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[ CAS No. 487-41-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 487-41-2
Chemical Structure| 487-41-2
Structure of 487-41-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 487-41-2 ]

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Product Details of [ 487-41-2 ]

CAS No. :487-41-2 MDL No. :MFCD00467090
Formula : C27H34O11 Boiling Point : -
Linear Structure Formula :- InChI Key :KFFCKOBAHMGTMW-LGQRSHAYSA-N
M.W : 534.55 Pubchem ID :101712
Synonyms :
Forsythin

Calculated chemistry of [ 487-41-2 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.56
Num. rotatable bonds : 8
Num. H-bond acceptors : 11.0
Num. H-bond donors : 4.0
Molar Refractivity : 131.49
TPSA : 145.53 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 0.81

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.231 mg/ml ; 0.000433 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.195 mg/ml ; 0.000365 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.406 mg/ml ; 0.00076 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.94

Safety of [ 487-41-2 ]

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 [ 487-41-2 ]

* 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 [ 487-41-2 ]

[ 487-41-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 487-41-2 ]
  • [ 487-39-8 ]
  • 2
  • tetraacyl forsythin [ No CAS ]
  • [ 487-41-2 ]
YieldReaction ConditionsOperation in experiment
79.8% With sodium methylate; acetic acid; In methanol; dichloromethane; for 4.0h;pH 6.0; 3-1) tetraacetyl forsythia the glycosides were dissolved in 30 ml of a mixed solution of dichloromethane and methanol in which the ratio of methylene chloride to methanol was 1: 2 followed by sodium methoxide (0.22 mg, 0.004 mmol), sodium methoxide2, 3, 4, 6-tetra-O-acetyl-D-glucopyranosyltrichloracetic acid imide was 1: 375, followed by stirring to effect a deacylation reaction. After 4 h, a pH adjuster acetic acid,Adjust the deacylation reactionThe pH of the mixture reaches 6;In the process of the deacylation reaction in the present invention, the basicity of sodium methoxide added does not destroy the glycosidic bond and can be used as a base for the deacylation reaction, to remove the acyl protecting group, to promote the glycosylation reaction get on. The deacylation reaction time is at least 4 h, preferably 4-12 h. 3-2) was concentrated under reduced pressure using a rotary evaporator under vacuum and evaporated to remove the solvent. The silica gel was purified by column chromatography (eluent: chloroform / methanol = 8: 2) to give white solid forsythin 426 5 mg, total yield 79.8%.
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