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[ CAS No. 2926-29-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2926-29-6
Chemical Structure| 2926-29-6
Structure of 2926-29-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2926-29-6 ]

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Product Details of [ 2926-29-6 ]

CAS No. :2926-29-6 MDL No. :MFCD03092989
Formula : CF3NaO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :KAVUKAXLXGRUCD-UHFFFAOYSA-M
M.W : 156.06 Pubchem ID :23690734
Synonyms :

Calculated chemistry of [ 2926-29-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 15.11
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 : No
Log Kp (skin permeation) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.6
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : -0.22
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : -0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 12.2 mg/ml ; 0.0782 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 6.22 mg/ml ; 0.0399 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.18
Solubility : 104.0 mg/ml ; 0.667 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 2926-29-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2926-29-6 ]

* 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 [ 2926-29-6 ]
  • Downstream synthetic route of [ 2926-29-6 ]

[ 2926-29-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2926-29-6 ]
  • [ 95-50-1 ]
  • [ 328-84-7 ]
  • [ 54773-19-2 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 4, p. 1417 - 1420
  • 2
  • [ 108-75-8 ]
  • [ 2926-29-6 ]
  • [ 107264-00-6 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 28, p. 3271 - 3274
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