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[ CAS No. 80-39-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 80-39-7
Chemical Structure| 80-39-7
Structure of 80-39-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 80-39-7 ]

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Product Details of [ 80-39-7 ]

CAS No. :80-39-7 MDL No. :MFCD00048511
Formula : C9H13NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :OHPZPBNDOVQJMH-UHFFFAOYSA-N
M.W : 199.27 Pubchem ID :6637
Synonyms :

Calculated chemistry of [ 80-39-7 ]      Expand+

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 : 1.0
Molar Refractivity : 52.11
TPSA : 54.55 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.1 mg/ml ; 0.00551 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.777 mg/ml ; 0.0039 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0551 mg/ml ; 0.000277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 80-39-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80-39-7 ]

* 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 [ 80-39-7 ]

[ 80-39-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 80-39-7 ]
  • [ 599-91-7 ]
  • N-ethyl-4-methyl-N-propylbenzenesulfonamide [ No CAS ]
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