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[ CAS No. 80-40-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 80-40-0
Chemical Structure| 80-40-0
Structure of 80-40-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80-40-0 ]

CAS No. :80-40-0 MDL No. :MFCD00009100
Formula : C9H12O3S Boiling Point : -
Linear Structure Formula :- InChI Key :VRZVPALEJCLXPR-UHFFFAOYSA-N
M.W : 200.25 Pubchem ID :6638
Synonyms :
Ethyl p-toluenesulfonate

Calculated chemistry of [ 80-40-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.39
TPSA : 51.75 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.863 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.61 mg/ml ; 0.00305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.113 mg/ml ; 0.000566 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 80-40-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80-40-0 ]

* 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 [ 80-40-0 ]
  • Downstream synthetic route of [ 80-40-0 ]

[ 80-40-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 66224-66-6 ]
  • [ 80-40-0 ]
  • [ 2715-68-6 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 20, p. 3969 - 3974
  • 2
  • [ 80-40-0 ]
  • [ 105-53-3 ]
  • [ 601-75-2 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 2304
  • 3
  • [ 372-20-3 ]
  • [ 80-40-0 ]
  • [ 458-03-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2002, vol. 75, # 4, p. 789 - 800
  • 4
  • [ 139-02-6 ]
  • [ 2785-29-7 ]
  • [ 80-40-0 ]
  • [ 767-90-8 ]
  • [ 103-73-1 ]
Reference: [1] Journal of the Chemical Society, 1912, vol. 101, p. 284
  • 5
  • [ 2393-23-9 ]
  • [ 80-40-0 ]
  • [ 22993-76-6 ]
  • [ 125833-51-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
  • 6
  • [ 80-40-0 ]
  • [ 104-84-7 ]
  • [ 39099-13-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
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