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[ CAS No. 20503-40-6 ] {[proInfo.proName]}

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Chemical Structure| 20503-40-6
Chemical Structure| 20503-40-6
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Product Details of [ 20503-40-6 ]

CAS No. :20503-40-6 MDL No. :MFCD00173800
Formula : C8H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :KRUCRVZSHWOMHC-UHFFFAOYSA-N
M.W : 181.21 Pubchem ID :2779855
Synonyms :

Calculated chemistry of [ 20503-40-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.11
TPSA : 68.54 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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 6.29 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 11.5 mg/ml ; 0.0634 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.63 mg/ml ; 0.00902 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.91

Safety of [ 20503-40-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20503-40-6 ]

* 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 [ 20503-40-6 ]
  • Downstream synthetic route of [ 20503-40-6 ]

[ 20503-40-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 19983-44-9 ]
  • [ 20503-40-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 963 - 968
[2] Journal of the Chemical Society, 1955, p. 1565,1568
  • 2
  • [ 95-15-8 ]
  • [ 20503-40-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 963 - 968
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