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[ CAS No. 5434-06-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5434-06-0
Chemical Structure| 5434-06-0
Structure of 5434-06-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5434-06-0 ]

CAS No. :5434-06-0 MDL No. :MFCD01667826
Formula : C8H11ClN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :NWSUEGIXYXLCIR-UHFFFAOYSA-N
M.W : 234.70 Pubchem ID :199993
Synonyms :

Calculated chemistry of [ 5434-06-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.77
TPSA : 92.39 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 2.07 mg/ml ; 0.00884 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.861 mg/ml ; 0.00367 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.837 mg/ml ; 0.00356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 5434-06-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5434-06-0 ]

* 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 [ 5434-06-0 ]
  • Downstream synthetic route of [ 5434-06-0 ]

[ 5434-06-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 21382-98-9 ]
  • [ 5434-06-0 ]
Reference: [1] Journal of the American Chemical Society, 1993, vol. 115, # 17, p. 7584 - 7592
  • 2
  • [ 619-72-7 ]
  • [ 5434-06-0 ]
Reference: [1] Journal of the American Chemical Society, 1993, vol. 115, # 17, p. 7584 - 7592
  • 3
  • [ 22821-76-7 ]
  • [ 5434-06-0 ]
Reference: [1] Journal of the American Chemical Society, 1993, vol. 115, # 17, p. 7584 - 7592
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