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[ CAS No. 26888-72-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 26888-72-2
Chemical Structure| 26888-72-2
Chemical Structure| 26888-72-2
Structure of 26888-72-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 26888-72-2 ]

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Product Details of [ 26888-72-2 ]

CAS No. :26888-72-2 MDL No. :MFCD01935458
Formula : C6HF4N3 Boiling Point : -
Linear Structure Formula :- InChI Key :DQGMLVOXCVGHIM-UHFFFAOYSA-N
M.W : 191.09 Pubchem ID :6409949
Synonyms :

Calculated chemistry of [ 26888-72-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.72
TPSA : 41.57 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.73
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.63 mg/ml ; 0.0033 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 2.0 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.042 mg/ml ; 0.00022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 26888-72-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 26888-72-2 ]

* 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 [ 26888-72-2 ]
  • Downstream synthetic route of [ 26888-72-2 ]

[ 26888-72-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2993-07-9 ]
  • [ 26888-72-2 ]
Reference: [1] Journal of Fluorine Chemistry, 1997, vol. 81, # 2, p. 133 - 138
  • 2
  • [ 880-78-4 ]
  • [ 26888-72-2 ]
Reference: [1] Journal of Fluorine Chemistry, 1997, vol. 81, # 2, p. 133 - 138
[2] Journal of Fluorine Chemistry, 1997, vol. 81, # 2, p. 133 - 138
  • 3
  • [ 6157-98-8 ]
  • [ 26888-72-2 ]
Reference: [1] Journal of Fluorine Chemistry, 1997, vol. 81, # 2, p. 133 - 138
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