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[ CAS No. 520-33-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 520-33-2
Chemical Structure| 520-33-2
Structure of 520-33-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 520-33-2 ]

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Product Details of [ 520-33-2 ]

CAS No. :520-33-2 MDL No. :MFCD00075646
Formula : C16H14O6 Boiling Point : No data available
Linear Structure Formula :C9H7O4C6H5O2CH2 InChI Key :AIONOLUJZLIMTK-AWEZNQCLSA-N
M.W : 302.28 Pubchem ID :72281
Synonyms :
Chemical Name :(S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one

Calculated chemistry of [ 520-33-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 78.06
TPSA : 96.22 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0719 mg/ml ; 0.000238 mol/l
Class : Soluble
Log S (Ali) : -4.27
Solubility : 0.0162 mg/ml ; 0.0000537 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0884 mg/ml ; 0.000292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.22

Safety of [ 520-33-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 520-33-2 ]

* 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.

  • Upstream synthesis route of [ 520-33-2 ]
  • Downstream synthetic route of [ 520-33-2 ]

[ 520-33-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 520-33-2 ]
  • [ 1268140-15-3 ]
Reference: [1] Synthesis, 2012, vol. 44, # 9, p. 1308 - 1314
  • 2
  • [ 358-72-5 ]
  • [ 520-33-2 ]
  • [ 1268140-15-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 9, p. 1817 - 1828
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