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[ CAS No. 15125-84-5 ] {[proInfo.proName]}

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Chemical Structure| 15125-84-5
Chemical Structure| 15125-84-5
Structure of 15125-84-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15125-84-5 ]

CAS No. :15125-84-5 MDL No. :MFCD06204739
Formula : C9H9IO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WKGNZGPAJWJRDO-UHFFFAOYSA-N
M.W : 292.07 Pubchem ID :13013012
Synonyms :

Calculated chemistry of [ 15125-84-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.27
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 4.03
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 2.5
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.33
Solubility : 0.0136 mg/ml ; 0.0000464 mol/l
Class : Moderately soluble
Log S (Ali) : -4.71
Solubility : 0.00569 mg/ml ; 0.0000195 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.166 mg/ml ; 0.000568 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 15125-84-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15125-84-5 ]

* 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.

  • Upstream synthesis route of [ 15125-84-5 ]
  • Downstream synthetic route of [ 15125-84-5 ]

[ 15125-84-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 118-61-6 ]
  • [ 15125-84-5 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 22, p. 3234 - 3239
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 27, p. 5230 - 5237
  • 2
  • [ 64-17-5 ]
  • [ 119-30-2 ]
  • [ 15125-84-5 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1923, vol. 176, p. 1628
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 22, p. 6354 - 6363
  • 3
  • [ 89-57-6 ]
  • [ 15125-84-5 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1923, vol. 176, p. 1628
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