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[ CAS No. 88579-63-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 88579-63-9
Chemical Structure| 88579-63-9
Chemical Structure| 88579-63-9
Structure of 88579-63-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88579-63-9 ]

CAS No. :88579-63-9 MDL No. :MFCD06212867
Formula : C6H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LCVQJXXKYFOSGH-UHFFFAOYSA-N
M.W : 177.03 Pubchem ID :11423886
Synonyms :

Calculated chemistry of [ 88579-63-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.93
TPSA : 38.91 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.805 mg/ml ; 0.00454 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.54 mg/ml ; 0.00871 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.0887 mg/ml ; 0.000501 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 88579-63-9 ]

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 [ 88579-63-9 ]

* 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 [ 88579-63-9 ]
  • Downstream synthetic route of [ 88579-63-9 ]

[ 88579-63-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 32710-65-9 ]
  • [ 88579-63-9 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2> 140, p. 39,43[2] Journal fuer Praktische Chemie (Leipzig), 1936, vol. <2> 146, p. 88,90
[3] Recueil des Travaux Chimiques des Pays-Bas, 1933, vol. 52, p. 55,59
  • 2
  • [ 89281-13-0 ]
  • [ 88579-63-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1933, vol. 52, p. 55,59
  • 3
  • [ 5398-44-7 ]
  • [ 88579-63-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1933, vol. 52, p. 55,59
  • 4
  • [ 42521-08-4 ]
  • [ 88579-63-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1933, vol. 52, p. 55,59
  • 5
  • [ 88579-63-9 ]
  • [ 101990-69-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1933, vol. 52, p. 55,59
[2] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2> 140, p. 39,43[3] Journal fuer Praktische Chemie (Leipzig), 1936, vol. <2> 146, p. 88,90
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