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[ CAS No. 50508-66-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50508-66-2
Chemical Structure| 50508-66-2
Structure of 50508-66-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50508-66-2 ]

CAS No. :50508-66-2 MDL No. :MFCD00177532
Formula : C13H12ClNOS Boiling Point : -
Linear Structure Formula :- InChI Key :FZCFEGHYRWGCEB-UHFFFAOYSA-N
M.W : 265.76 Pubchem ID :719710
Synonyms :

Calculated chemistry of [ 50508-66-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.15
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.54
TPSA : 71.33 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) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 4.54
Log Po/w (WLOGP) : 3.84
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 4.91
Consensus Log Po/w : 3.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.69
Solubility : 0.00537 mg/ml ; 0.0000202 mol/l
Class : Moderately soluble
Log S (Ali) : -5.76
Solubility : 0.000462 mg/ml ; 0.00000174 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00181 mg/ml ; 0.00000682 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 50508-66-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50508-66-2 ]

* 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 [ 50508-66-2 ]
  • Downstream synthetic route of [ 50508-66-2 ]

[ 50508-66-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 50508-66-2 ]
  • [ 1268524-71-5 ]
  • [ 1268524-70-4 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 23, p. 3454 - 3457
[2] Tetrahedron Letters, 2015, vol. 56, # 23, p. 3454 - 3457
  • 2
  • [ 50508-66-2 ]
  • [ 1268524-70-4 ]
Reference: [1] Patent: WO2011/143657, 2011, A1,
[2] Patent: WO2011/143657, 2011, A1,
[3] Patent: , 2016, ,
[4] Patent: WO2017/30814, 2017, A1,
[5] Patent: WO2018/109053, 2018, A1,
[6] Patent: WO2018/109053, 2018, A1,
  • 3
  • [ 50508-66-2 ]
  • [ 1268524-71-5 ]
  • [ 1268524-70-4 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 23, p. 3454 - 3457
[2] Tetrahedron Letters, 2015, vol. 56, # 23, p. 3454 - 3457
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