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[ CAS No. 31105-93-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31105-93-8
Chemical Structure| 31105-93-8
Structure of 31105-93-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 31105-93-8 ]

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Product Details of [ 31105-93-8 ]

CAS No. :31105-93-8 MDL No. :MFCD03844652
Formula : C9H9F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UEFLPVKMPDEMFW-QMMMGPOBSA-N
M.W : 201.17 Pubchem ID :7005095
Synonyms :

Calculated chemistry of [ 31105-93-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.42
TPSA : 63.32 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) : -8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : -1.21
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.44
Solubility : 72.4 mg/ml ; 0.36 mol/l
Class : Very soluble
Log S (Ali) : 0.37
Solubility : 477.0 mg/ml ; 2.37 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.749 mg/ml ; 0.00372 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 31105-93-8 ]

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

Application In Synthesis of [ 31105-93-8 ]

* 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 [ 31105-93-8 ]
  • Downstream synthetic route of [ 31105-93-8 ]

[ 31105-93-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 266360-48-9 ]
  • [ 31105-93-8 ]
  • [ 266360-54-7 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 6, p. 923 - 927
  • 2
  • [ 23915-07-3 ]
  • [ 31105-93-8 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 6, p. 923 - 927
  • 3
  • [ 266360-44-5 ]
  • [ 31105-93-8 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 6, p. 923 - 927
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