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[ CAS No. 59782-86-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 59782-86-4
Chemical Structure| 59782-86-4
Chemical Structure| 59782-86-4
Structure of 59782-86-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59782-86-4 ]

CAS No. :59782-86-4 MDL No. :MFCD08276959
Formula : C6H3ClINO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QDUZEGLVAGFGRA-UHFFFAOYSA-N
M.W : 283.45 Pubchem ID :12629792
Synonyms :

Calculated chemistry of [ 59782-86-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.92
TPSA : 50.19 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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.184 mg/ml ; 0.000648 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.606 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.31 mg/ml ; 0.00109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.94

Safety of [ 59782-86-4 ]

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 [ 59782-86-4 ]

* 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 [ 59782-86-4 ]
  • Downstream synthetic route of [ 59782-86-4 ]

[ 59782-86-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 390360-97-1 ]
  • [ 59782-86-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 15, p. 4792 - 4803
  • 2
  • [ 609-71-2 ]
  • [ 59782-86-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 15, p. 4792 - 4803
  • 3
  • [ 186581-53-3 ]
  • [ 59782-86-4 ]
  • [ 78686-83-6 ]
Reference: [1] Journal of Chemical & Engineering Data, 1981, vol. 26, # 3, p. 332 - 333
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