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[ CAS No. 20485-41-0 ] {[proInfo.proName]}

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Chemical Structure| 20485-41-0
Chemical Structure| 20485-41-0
Structure of 20485-41-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20485-41-0 ]

CAS No. :20485-41-0 MDL No. :MFCD00626872
Formula : C5H5NO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZGWGSEUMABQEMD-UHFFFAOYSA-N
M.W : 143.16 Pubchem ID :209805
Synonyms :

Calculated chemistry of [ 20485-41-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.04
TPSA : 78.43 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : -0.36
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.09 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -2.45
Solubility : 0.503 mg/ml ; 0.00352 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.03
Solubility : 13.3 mg/ml ; 0.0931 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 20485-41-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280 UN#:
Hazard Statements:H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20485-41-0 ]

* 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 [ 20485-41-0 ]
  • Downstream synthetic route of [ 20485-41-0 ]

[ 20485-41-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 186581-53-3 ]
  • [ 20485-41-0 ]
  • [ 81569-44-0 ]
Reference： [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1934, vol. 228, p. 27,31
[2] Journal of the American Chemical Society, 1935, vol. 57, p. 1879
  • 2
  • [ 7647-01-0 ]
  • [ 20485-41-0 ]
  • [ 81569-44-0 ]
Reference： [1] Journal of the Chemical Society, 1935, p. 1030
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