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[ CAS No. 538-28-3 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 538-28-3
Chemical Structure| 538-28-3
Structure of 538-28-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 538-28-3 ]

CAS No. :538-28-3 MDL No. :MFCD00012583
Formula : C8H11ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :WJAASTDRAAMYNK-UHFFFAOYSA-N
M.W : 202.70 Pubchem ID :10852
Synonyms :

Calculated chemistry of [ 538-28-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.07
TPSA : 75.17 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.303 mg/ml ; 0.0015 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0411 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.465 mg/ml ; 0.0023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 538-28-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P301+P310 UN#:2811
Hazard Statements:H300 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 538-28-3 ]

* 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.

  • Downstream synthetic route of [ 538-28-3 ]

[ 538-28-3 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 538-28-3 ]
  • [ 123-06-8 ]
  • [ 100137-41-5 ]
  • 3
  • [ 16487-46-0 ]
  • [ 538-28-3 ]
  • [ 1939-99-7 ]
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