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[ CAS No. 51419-59-1 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 51419-59-1
Chemical Structure| 51419-59-1
Structure of 51419-59-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51419-59-1 ]

CAS No. :51419-59-1 MDL No. :MFCD01631931
Formula : C8H9ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :JALKUHLLMWYIAT-UHFFFAOYSA-N
M.W : 204.67 Pubchem ID :2794648
Synonyms :

Calculated chemistry of [ 51419-59-1 ]      Expand+

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 : 50.13
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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.352 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.341 mg/ml ; 0.00166 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 : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 51419-59-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51419-59-1 ]

* 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 [ 51419-59-1 ]

[ 51419-59-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 292638-84-7 ]
  • [ 51419-59-1 ]
  • [ 104-82-5 ]
  • 1-chloro-1-phenyl-2-(p-methylbenzyl)sulfonylethane [ No CAS ]
  • 2
  • [ 51-28-5 ]
  • [ 51419-59-1 ]
  • [ 56157-88-1 ]
  • 3
  • [ 51419-59-1 ]
  • [ 18107-18-1 ]
  • [ 73839-45-9 ]
  • 4
  • [ 51419-59-1 ]
  • [ 78314-64-4 ]
  • [ 78314-66-6 ]
  • 6
  • [ 51419-59-1 ]
  • [ 88549-88-6 ]
  • [ 88549-89-7 ]
  • 7
  • [ 51419-59-1 ]
  • [ 18869-29-9 ]
  • [ 95495-85-5 ]
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