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[ CAS No. 112913-94-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 112913-94-7
Chemical Structure| 112913-94-7
Chemical Structure| 112913-94-7
Structure of 112913-94-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112913-94-7 ]

CAS No. :112913-94-7 MDL No. :MFCD16619692
Formula : C14H19FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IYDYAXXGLUZOJN-UHFFFAOYSA-N
M.W : 266.31 Pubchem ID :10683176
Synonyms :

Calculated chemistry of [ 112913-94-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.8
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) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 3.04 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 12.5 mg/ml ; 0.0471 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0393 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.42

Safety of [ 112913-94-7 ]

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 [ 112913-94-7 ]

* 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 [ 112913-94-7 ]
  • Downstream synthetic route of [ 112913-94-7 ]

[ 112913-94-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 112913-94-7 ]
  • [ 112914-13-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 2, p. 616 - 624
[2] Patent: US4870074, 1989, A,
  • 2
  • [ 112913-95-8 ]
  • [ 352-11-4 ]
  • [ 112913-94-7 ]
Reference: [1] Patent: US4870074, 1989, A,
  • 3
  • [ 112913-96-9 ]
  • [ 112913-94-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 2, p. 616 - 624
  • 4
  • [ 22116-33-2 ]
  • [ 112913-94-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 8, p. 1484 - 1492
  • 5
  • [ 108-24-7 ]
  • [ 112914-13-3 ]
  • [ 112913-94-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 8, p. 1484 - 1492
  • 6
  • [ 112913-94-7 ]
  • [ 112885-41-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 2, p. 616 - 624
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