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[ CAS No. 75318-43-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 75318-43-3
Chemical Structure| 75318-43-3
Structure of 75318-43-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 75318-43-3 ]

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Product Details of [ 75318-43-3 ]

CAS No. :75318-43-3 MDL No. :MFCD03426194
Formula : C2Cl3NS2 Boiling Point : -
Linear Structure Formula :- InChI Key :NIZMCFUMSHISLW-UHFFFAOYSA-M
M.W : 208.52 Pubchem ID :11095847
Synonyms :

Calculated chemistry of [ 75318-43-3 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.27
TPSA : 69.37 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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : -0.2
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0387 mg/ml ; 0.000186 mol/l
Class : Soluble
Log S (Ali) : -4.53
Solubility : 0.00621 mg/ml ; 0.0000298 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.63 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.05

Safety of [ 75318-43-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 75318-43-3 ]

* 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.

  • Upstream synthesis route of [ 75318-43-3 ]
  • Downstream synthetic route of [ 75318-43-3 ]

[ 75318-43-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 104-94-9 ]
  • [ 75318-43-3 ]
  • [ 939-69-5 ]
  • [ 943-03-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 7, p. 2117 - 2121
  • 2
  • [ 104-94-9 ]
  • [ 75318-43-3 ]
  • [ 939-69-5 ]
  • [ 943-03-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 7, p. 2117 - 2121
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