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[ CAS No. 491-71-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 491-71-4
Chemical Structure| 491-71-4
Structure of 491-71-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 491-71-4 ]

CAS No. :491-71-4 MDL No. :MFCD00016780
Formula : C16H12O6 Boiling Point : -
Linear Structure Formula :- InChI Key :SCZVLDHREVKTSH-UHFFFAOYSA-N
M.W : 300.26 Pubchem ID :5280666
Synonyms :
3'-methoxy Apigenin;Luteolin 3'-methyl ether;Chrysoriol
Chemical Name :5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Calculated chemistry of [ 491-71-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.06
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 80.48
TPSA : 100.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0261 mg/ml ; 0.0000869 mol/l
Class : Moderately soluble
Log S (Ali) : -4.87
Solubility : 0.00404 mg/ml ; 0.0000135 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.52
Solubility : 0.00907 mg/ml ; 0.0000302 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.06

Safety of [ 491-71-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 491-71-4 ]

* 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 [ 491-71-4 ]

[ 491-71-4 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 876472-69-4 ]
  • [ 491-71-4 ]
  • 2
  • [ 446-71-9 ]
  • [ 491-71-4 ]
  • 3
  • [ 62346-14-9 ]
  • [ 491-71-4 ]
  • [ 4712-12-3 ]
  • [ 25739-41-7 ]
  • [ 10544-05-5 ]
  • [ 1239-68-5 ]
  • 4
  • [ 491-70-3 ]
  • [ 520-34-3 ]
  • [ 491-71-4 ]
  • [ 25739-41-7 ]
  • [ 32174-62-2 ]
  • 5
  • [ 491-71-4 ]
  • [ 108-24-7 ]
  • [ 3162-24-1 ]
  • 6
  • [ 491-71-4 ]
  • [ 108-24-7 ]
  • [ 3162-04-7 ]
  • 8
  • [ 89759-25-1 ]
  • [ 2280-44-6 ]
  • [ 28697-53-2 ]
  • [ 491-71-4 ]
  • 9
  • chrysoeriol-7-O-β-D-(3''-E-p-coumaroyl)-glucopyranoside [ No CAS ]
  • [ 2280-44-6 ]
  • [ 7400-08-0 ]
  • [ 491-71-4 ]
  • 10
  • chrysoeriol 7-(2''-O-β-D-allopyranosyl)-β-D-glucopyranoside [ No CAS ]
  • [ 50-99-7 ]
  • [ 2595-97-3 ]
  • [ 491-71-4 ]
  • 14
  • 2.4.6-triacetoxy-ω-<3-methoxy-4-acetoxy-benzyliden>-acetophenone [ No CAS ]
  • [ 491-71-4 ]
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