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[ CAS No. 289039-25-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 289039-25-4
Chemical Structure| 289039-25-4
Chemical Structure| 289039-25-4
Structure of 289039-25-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 289039-25-4 ]

CAS No. :289039-25-4 MDL No. :MFCD00672966
Formula : C7H4ClIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LFLGQMGSWYRAMO-UHFFFAOYSA-N
M.W : 282.46 Pubchem ID :40428783
Synonyms :

Calculated chemistry of [ 289039-25-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.13
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0634 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.192 mg/ml ; 0.00068 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.131 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.73

Safety of [ 289039-25-4 ]

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

Application In Synthesis of [ 289039-25-4 ]

* 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 [ 289039-25-4 ]
  • Downstream synthetic route of [ 289039-25-4 ]

[ 289039-25-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 21961-30-8 ]
  • [ 289039-25-4 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 1915
  • 2
  • [ 58123-67-4 ]
  • [ 289039-25-4 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 1915
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