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[ CAS No. 122263-03-0 ] {[proInfo.proName]}

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Chemical Structure| 122263-03-0
Chemical Structure| 122263-03-0
Structure of 122263-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122263-03-0 ]

CAS No. :122263-03-0 MDL No. :MFCD09743655
Formula : C10H8F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :OOCYQJABZIZEAJ-UHFFFAOYSA-N
M.W : 214.17 Pubchem ID :15253026
Synonyms :

Calculated chemistry of [ 122263-03-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.45
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.1 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.18 mg/ml ; 0.00553 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0866 mg/ml ; 0.000405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 122263-03-0 ]

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

Application In Synthesis of [ 122263-03-0 ]

* 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 [ 122263-03-0 ]
  • Downstream synthetic route of [ 122263-03-0 ]

[ 122263-03-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 51336-94-8 ]
  • [ 122263-03-0 ]
Reference: [1] Patent: US5661151, 1997, A,
[2] Patent: US5710154, 1998, A,
[3] Patent: US5698557, 1997, A,
[4] Patent: US5693626, 1997, A,
[5] Patent: US5703236, 1997, A,
[6] Patent: US5714490, 1998, A,
[7] Patent: US5116844, 1992, A,
[8] Patent: EP539938, 1993, A1,
  • 2
  • [ 51336-94-8 ]
  • [ 127-09-3 ]
  • [ 122263-03-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1996, vol. 69, # 9, p. 2625 - 2632
  • 3
  • [ 102429-07-2 ]
  • [ 127-09-3 ]
  • [ 122263-03-0 ]
Reference: [1] Tetrahedron Asymmetry, 2009, vol. 20, # 20, p. 2413 - 2420
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