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[ CAS No. 55219-11-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 55219-11-9
Chemical Structure| 55219-11-9
Chemical Structure| 55219-11-9
Structure of 55219-11-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55219-11-9 ]

CAS No. :55219-11-9 MDL No. :MFCD09751294
Formula : C9H5NS Boiling Point : -
Linear Structure Formula :- InChI Key :RCYHXESNWFYTCU-UHFFFAOYSA-N
M.W : 159.21 Pubchem ID :108686
Synonyms :

Calculated chemistry of [ 55219-11-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.54
TPSA : 52.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0769 mg/ml ; 0.000483 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0285 mg/ml ; 0.000179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0611 mg/ml ; 0.000384 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 55219-11-9 ]

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 [ 55219-11-9 ]

* 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 [ 55219-11-9 ]
  • Downstream synthetic route of [ 55219-11-9 ]

[ 55219-11-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 93-61-8 ]
  • [ 95-15-8 ]
  • [ 24434-84-2 ]
  • [ 55219-11-9 ]
Reference: [1] Tetrahedron, 2012, vol. 68, # 24, p. 4588 - 4595
  • 2
  • [ 95-15-8 ]
  • [ 24434-84-2 ]
  • [ 55219-11-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 8, p. 2186 - 2189[2] Angew. Chem., 2014, vol. 53, # 8, p. 2218 - 2221,4
  • 3
  • [ 143-33-9 ]
  • [ 95-15-8 ]
  • [ 24434-84-2 ]
  • [ 55219-11-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 3, p. 333 - 336
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