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[ CAS No. 53090-44-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 53090-44-1
Chemical Structure| 53090-44-1
Chemical Structure| 53090-44-1
Structure of 53090-44-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53090-44-1 ]

CAS No. :53090-44-1 MDL No. :MFCD08702767
Formula : C11H10Cl2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LLERZSQBJSIOLA-UHFFFAOYSA-N
M.W : 261.10 Pubchem ID :13549999
Synonyms :

Calculated chemistry of [ 53090-44-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.36
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0918 mg/ml ; 0.000352 mol/l
Class : Soluble
Log S (Ali) : -3.83
Solubility : 0.0382 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.47
Solubility : 0.00891 mg/ml ; 0.0000341 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.9

Safety of [ 53090-44-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 53090-44-1 ]

* 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 [ 53090-44-1 ]
  • Downstream synthetic route of [ 53090-44-1 ]

[ 53090-44-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2476-37-1 ]
  • [ 105-58-8 ]
  • [ 53090-44-1 ]
Reference: [1] Patent: EP1340749, 2003, A1,
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