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[ CAS No. 25563-04-6 ] 2-(2-(4-Chlorophenoxy)phenyl)acetic acid

Cat. No.: A182831
Chemical Structure| 25563-04-6
Chemical Structure| 25563-04-6
Structure of 25563-04-6 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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95% 100mg $26.00 Inquiry Inquiry
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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 25563-04-6 ]

CAS No. :25563-04-6 MDL No. :MFCD15528958
Formula : C14H11ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ALMJMOPIBISVHZ-UHFFFAOYSA-N
M.W : 262.69 Pubchem ID :12245871
Synonyms :

Calculated chemistry of [ 25563-04-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.51
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 4.17
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 3.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.33
Solubility : 0.0124 mg/ml ; 0.0000473 mol/l
Class : Moderately soluble
Log S (Ali) : -4.86
Solubility : 0.00366 mg/ml ; 0.0000139 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.05
Solubility : 0.00233 mg/ml ; 0.00000887 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 25563-04-6 ]

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 [ 25563-04-6 ]

* 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 [ 25563-04-6 ]

[ 25563-04-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 25563-04-6 ]
  • [ 85650-56-2 ]
Reference: [1] Patent: WO2011/159903, 2011, A2,
[2] Patent: WO2011/159903, 2011, A2,
[3] Patent: WO2011/159903, 2011, A2,
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