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[ CAS No. 244633-31-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 244633-31-6
Chemical Structure| 244633-31-6
Structure of 244633-31-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 244633-31-6 ]

CAS No. :244633-31-6 MDL No. :MFCD05975120
Formula : C12H4F5NO5S Boiling Point : No data available
Linear Structure Formula :- InChI Key :DQKVZFMQPLLPMR-UHFFFAOYSA-N
M.W : 369.22 Pubchem ID :2783096
Synonyms :

Calculated chemistry of [ 244633-31-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 10.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.35
TPSA : 97.57 ?2

Pharmacokinetics

GI absorption : Low
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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 6.24
Log Po/w (MLOGP) : 3.99
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 3.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.0167 mg/ml ; 0.0000451 mol/l
Class : Moderately soluble
Log S (Ali) : -5.08
Solubility : 0.0031 mg/ml ; 0.00000839 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.3
Solubility : 0.00184 mg/ml ; 0.00000498 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 5.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.82

Safety of [ 244633-31-6 ]

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 [ 244633-31-6 ]

* 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.

  • Downstream synthetic route of [ 244633-31-6 ]

[ 244633-31-6 ] Synthesis Path-Downstream   1~10

  • 1
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  • 5
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  • 7
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  • [ 105751-13-1 ]
  • 8
  • [ 71989-18-9 ]
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  • [ 86061-04-3 ]
  • 9
  • [ 71989-26-9 ]
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  • [ 86060-98-2 ]
  • 10
  • [ 71989-28-1 ]
  • [ 244633-31-6 ]
  • [ 86060-94-8 ]
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