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[ CAS No. 825-98-9 ]

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3d Animation Molecule Structure of 825-98-9
Chemical Structure| 825-98-9
Chemical Structure| 825-98-9
Structure of 825-98-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 825-98-9 ]

CAS No. :825-98-9 MDL No. :MFCD07774250
Formula : C7H4FIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KPMBAMKKTJSICO-UHFFFAOYSA-N
M.W :266.01 Pubchem ID :22366768
Synonyms :

Calculated chemistry of [ 825-98-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.08
TPSA : 37.3 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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.163 mg/ml ; 0.000613 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.642 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.265 mg/ml ; 0.000995 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.81

Safety of [ 825-98-9 ]

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 [ 825-98-9 ]

* 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.

  • Upstream synthesis route of [ 825-98-9 ]
  • Downstream synthetic route of [ 825-98-9 ]

[ 825-98-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 352-70-5 ]
  • [ 825-98-9 ]
Reference: [1] Journal of Organic Chemistry, 1961, vol. 26, p. 3351 - 3356
  • 2
  • [ 446-34-4 ]
  • [ 825-98-9 ]
Reference: [1] Journal of Organic Chemistry, 1961, vol. 26, p. 3351 - 3356
  • 3
  • [ 326-67-0 ]
  • [ 825-98-9 ]
Reference: [1] Journal of Organic Chemistry, 1961, vol. 26, p. 3351 - 3356
  • 4
  • [ 713-11-1 ]
  • [ 825-98-9 ]
Reference: [1] Journal of Organic Chemistry, 1961, vol. 26, p. 3351 - 3356
  • 5
  • [ 455-87-8 ]
  • [ 825-98-9 ]
Reference: [1] Journal of Organic Chemistry, 1961, vol. 26, p. 3351 - 3356
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