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[ CAS No. 2475-81-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2475-81-2
Chemical Structure| 2475-81-2
Chemical Structure| 2475-81-2
Structure of 2475-81-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2475-81-2 ]

CAS No. :2475-81-2 MDL No. :MFCD11054082
Formula : C8H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UBFRSTYHLYPSND-UHFFFAOYSA-N
M.W : 169.15 Pubchem ID :14075433
Synonyms :

Calculated chemistry of [ 2475-81-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.08
TPSA : 52.32 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) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.227 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0506 mg/ml ; 0.000299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.692 mg/ml ; 0.00409 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 2475-81-2 ]

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 [ 2475-81-2 ]

* 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 [ 2475-81-2 ]
  • Downstream synthetic route of [ 2475-81-2 ]

[ 2475-81-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2475-81-2 ]
  • [ 77287-34-4 ]
  • [ 16499-57-3 ]
Reference: [1] MedChemComm, 2014, vol. 5, # 9, p. 1290 - 1296
  • 2
  • [ 2475-81-2 ]
  • [ 16499-62-0 ]
Reference: [1] MedChemComm, 2014, vol. 5, # 9, p. 1290 - 1296
  • 3
  • [ 2475-81-2 ]
  • [ 446-32-2 ]
Reference: [1] Patent: WO2003/95417, 2003, A1, . Location in patent: Page/Page column 7
  • 4
  • [ 2475-81-2 ]
  • [ 328547-11-1 ]
Reference: [1] Patent: US6548494, 2003, B1,
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