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[ CAS No. 7569-26-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7569-26-8
Chemical Structure| 7569-26-8
Chemical Structure| 7569-26-8
Structure of 7569-26-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7569-26-8 ]

CAS No. :7569-26-8 MDL No. :MFCD00134281
Formula : C8H9ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ZQPJNJKCPJDTIQ-UHFFFAOYSA-N
M.W : 204.67 Pubchem ID :562845
Synonyms :

Calculated chemistry of [ 7569-26-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.3
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.904 mg/ml ; 0.00442 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.61 mg/ml ; 0.00786 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0376 mg/ml ; 0.000184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 7569-26-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7569-26-8 ]

* 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 [ 7569-26-8 ]
  • Downstream synthetic route of [ 7569-26-8 ]

[ 7569-26-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7569-26-8 ]
  • [ 107-14-2 ]
  • [ 19542-67-7 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 6, p. 815 - 821
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