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[ CAS No. 20035-08-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20035-08-9
Chemical Structure| 20035-08-9
Structure of 20035-08-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20035-08-9 ]

CAS No. :20035-08-9 MDL No. :MFCD06659476
Formula : C2H5NaO2S Boiling Point : -
Linear Structure Formula :- InChI Key :UWIVVFQECQYHOB-UHFFFAOYSA-M
M.W : 116.11 Pubchem ID :22986214
Synonyms :

Calculated chemistry of [ 20035-08-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 19.73
TPSA : 59.34 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : -4.41
Log Po/w (XLOGP3) : -0.23
Log Po/w (WLOGP) : 0.75
Log Po/w (MLOGP) : -0.49
Log Po/w (SILICOS-IT) : -0.96
Consensus Log Po/w : -1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.35
Solubility : 52.0 mg/ml ; 0.448 mol/l
Class : Very soluble
Log S (Ali) : -0.56
Solubility : 32.1 mg/ml ; 0.276 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.03
Solubility : 110.0 mg/ml ; 0.944 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 20035-08-9 ]

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 [ 20035-08-9 ]

* 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.

  • Downstream synthetic route of [ 20035-08-9 ]

[ 20035-08-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 50-00-0 ]
  • [ 6642-30-4 ]
  • [ 20035-08-9 ]
  • [ 35145-10-9 ]
  • 2
  • [ 20035-08-9 ]
  • [ 90176-80-0 ]
  • 4-(ethylsulfonyl)-2-(trifluoromethyl)benzaldehyde [ No CAS ]
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