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[ CAS No. 36157-41-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36157-41-2
Chemical Structure| 36157-41-2
Chemical Structure| 36157-41-2
Structure of 36157-41-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36157-41-2 ]

CAS No. :36157-41-2 MDL No. :MFCD00082908
Formula : C5H2Cl2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :FBUUZRITKBLZJX-UHFFFAOYSA-N
M.W :197.04 Pubchem ID :225438
Synonyms :

Calculated chemistry of [ 36157-41-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.3
TPSA : 65.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.102 mg/ml ; 0.000516 mol/l
Class : Soluble
Log S (Ali) : -4.09
Solubility : 0.0159 mg/ml ; 0.0000808 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.04 mg/ml ; 0.00528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 36157-41-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36157-41-2 ]

* 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 [ 36157-41-2 ]
  • Downstream synthetic route of [ 36157-41-2 ]

[ 36157-41-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 36157-41-2 ]
  • [ 71637-34-8 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2445
  • 2
  • [ 36157-41-2 ]
  • [ 3172-52-9 ]
  • [ 57308-99-3 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 43, p. 8276 - 8278
  • 3
  • [ 5751-80-4 ]
  • [ 130562-95-7 ]
  • [ 36157-41-2 ]
Reference: [1] Patent: US5840917, 1998, A,
  • 4
  • [ 36157-40-1 ]
  • [ 36157-41-2 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 3096
[2] Monatshefte fur Chemie, 2008, vol. 139, # 10, p. 1251 - 1255
  • 5
  • [ 3172-52-9 ]
  • [ 36157-41-2 ]
Reference: [1] Chemistry Letters, 1983, p. 127 - 128
  • 6
  • [ 88-13-1 ]
  • [ 36157-41-2 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2445
[2] Journal of the American Chemical Society, 1954, vol. 76, p. 2445
  • 7
  • [ 61200-60-0 ]
  • [ 36157-41-2 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 333
  • 8
  • [ 36157-42-3 ]
  • [ 36157-41-2 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2445
  • 9
  • [ 53935-71-0 ]
  • [ 36157-41-2 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2445
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