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[ CAS No. 517-89-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 517-89-5
Chemical Structure| 517-89-5
Structure of 517-89-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 517-89-5 ]

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Product Details of [ 517-89-5 ]

CAS No. :517-89-5 MDL No. :MFCD00075680
Formula : C16H16O5 Boiling Point : -
Linear Structure Formula :- InChI Key :NEZONWMXZKDMKF-SNVBAGLBSA-N
M.W : 288.30 Pubchem ID :479503
Synonyms :
Isoarnebin 4;C.I. 75535;Tokyo Violet;NSC 252844
Chemical Name :(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione

Calculated chemistry of [ 517-89-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 77.82
TPSA : 94.83 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.09 mg/ml ; 0.000312 mol/l
Class : Soluble
Log S (Ali) : -4.61
Solubility : 0.00701 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.688 mg/ml ; 0.00239 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.55

Safety of [ 517-89-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H302-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 517-89-5 ]

* 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 [ 517-89-5 ]

[ 517-89-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 5928-51-8 ]
  • [ 517-89-5 ]
  • [ 1397292-83-9 ]
  • 2
  • [ 517-89-5 ]
  • [ 1643-16-9 ]
  • (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-enyl 2-(4-isopropylphenoxy)acetate [ No CAS ]
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