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[ CAS No. 1576-37-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1576-37-0
Chemical Structure| 1576-37-0
Structure of 1576-37-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1576-37-0 ]

CAS No. :1576-37-0 MDL No. :
Formula : C14H15NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :WTHKAJZQYNKTCJ-UHFFFAOYSA-N
M.W : 261.34 Pubchem ID :95801
Synonyms :
N-Benzyl-p-toluenesulfonamide;N-Tosylbenzylamine;BnNHTs;NSC 37123
Chemical Name :N-Benzyl-p-toluenesulfonaMide

Calculated chemistry of [ 1576-37-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.79
TPSA : 54.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0989 mg/ml ; 0.000378 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0736 mg/ml ; 0.000282 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.69
Solubility : 0.000539 mg/ml ; 0.00000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.31

Safety of [ 1576-37-0 ]

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

Application In Synthesis of [ 1576-37-0 ]

* 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 [ 1576-37-0 ]
  • Downstream synthetic route of [ 1576-37-0 ]

[ 1576-37-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1576-37-0 ]
  • [ 19499-61-7 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 1810