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[ CAS No. 36157-42-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 36157-42-3
Chemical Structure| 36157-42-3
Chemical Structure| 36157-42-3
Structure of 36157-42-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36157-42-3 ]

CAS No. :36157-42-3 MDL No. :MFCD00082877
Formula : C5H3ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :POVPYUUZOZBLOH-UHFFFAOYSA-N
M.W : 162.59 Pubchem ID :819049
Synonyms :

Calculated chemistry of [ 36157-42-3 ]

Physicochemical Properties

Num. heavy atoms : 9
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 : 36.29
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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.503 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.13 mg/ml ; 0.000801 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.65
Solubility : 3.67 mg/ml ; 0.0226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 36157-42-3 ]

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 [ 36157-42-3 ]

* 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 [ 36157-42-3 ]
  • Downstream synthetic route of [ 36157-42-3 ]

[ 36157-42-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 36157-42-3 ]
  • [ 71637-34-8 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2445
  • 2
  • [ 36157-42-3 ]
  • [ 36157-41-2 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2445
  • 3
  • [ 36157-42-3 ]
  • [ 73919-87-6 ]
Reference: [1] Patent: EP1577301, 2005, A1, . Location in patent: Page/Page column 240
[2] Patent: WO2007/70826, 2007, A1, . Location in patent: Page/Page column 140
  • 4
  • [ 36157-42-3 ]
  • [ 541-41-3 ]
  • [ 73919-87-6 ]
Reference: [1] Patent: EP1405852, 2004, A1, . Location in patent: Page 218
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