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[ CAS No. 79756-69-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 79756-69-7
Chemical Structure| 79756-69-7
Structure of 79756-69-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 79756-69-7 ]

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Product Details of [ 79756-69-7 ]

CAS No. :79756-69-7 MDL No. :MFCD00448731
Formula : C12H6Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZKHFYORNAYYOTM-UHFFFAOYSA-N
M.W : 253.08 Pubchem ID :948589
Synonyms :
Tyrosine Phosphatase Inhibitor 1

Calculated chemistry of [ 79756-69-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.59
TPSA : 34.14 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.81
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0877 mg/ml ; 0.000347 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.127 mg/ml ; 0.000503 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.011 mg/ml ; 0.0000435 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.67

Safety of [ 79756-69-7 ]

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 [ 79756-69-7 ]

* 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 [ 79756-69-7 ]

[ 79756-69-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 95-82-9 ]
  • [ 106-51-4 ]
  • [ 79756-69-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 2010, vol. 45, # 12, p. 5833 - 5847
[2] Chemical Research in Toxicology, 1996, vol. 9, # 3, p. 623 - 629
  • 2
  • [ 106-46-7 ]
  • [ 106-51-4 ]
  • [ 79756-69-7 ]
  • [ 79756-70-0 ]
  • [ 79756-71-1 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1981, # 16, p. 859 - 860
[2] Journal of Organic Chemistry, 1985, vol. 50, # 26, p. 5546 - 5550
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