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[ CAS No. 32137-76-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 32137-76-1
Chemical Structure| 32137-76-1
Chemical Structure| 32137-76-1
Structure of 32137-76-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32137-76-1 ]

CAS No. :32137-76-1 MDL No. :MFCD00848360
Formula : C10H9NO2S Boiling Point : -
Linear Structure Formula :C6H4NCCO2C2H5S InChI Key :VLQLCEXNNGQELL-UHFFFAOYSA-N
M.W : 207.25 Pubchem ID :640708
Synonyms :

Calculated chemistry of [ 32137-76-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.71
TPSA : 67.43 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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.221 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0583 mg/ml ; 0.000281 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0724 mg/ml ; 0.000349 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 32137-76-1 ]

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

Application In Synthesis of [ 32137-76-1 ]

* 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 [ 32137-76-1 ]
  • Downstream synthetic route of [ 32137-76-1 ]

[ 32137-76-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 515-84-4 ]
  • [ 126507-54-8 ]
  • [ 615-20-3 ]
  • [ 32137-76-1 ]
Reference: [1] Journal of Organometallic Chemistry, 1999, vol. 588, # 2, p. 155 - 159
  • 2
  • [ 32137-76-1 ]
  • [ 37859-43-1 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 7, p. 2021 - 2032
  • 3
  • [ 32137-76-1 ]
  • [ 7724-12-1 ]
Reference: [1] Patent: US2011/224442, 2011, A1,
[2] Patent: US2011/224442, 2011, A1,
[3] Patent: US2011/224442, 2011, A1,
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