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[ CAS No. 13451-79-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13451-79-1
Chemical Structure| 13451-79-1
Chemical Structure| 13451-79-1
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Product Details of [ 13451-79-1 ]

CAS No. :13451-79-1 MDL No. :MFCD08059539
Formula : C7H4FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KXMRAGBOYTUYGL-UHFFFAOYSA-N
M.W : 153.11 Pubchem ID :287208
Synonyms :

Calculated chemistry of [ 13451-79-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.79
TPSA : 46.0 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 0.992 mg/ml ; 0.00648 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 2.29 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.126 mg/ml ; 0.000824 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 13451-79-1 ]

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

Application In Synthesis of [ 13451-79-1 ]

* 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 [ 13451-79-1 ]
  • Downstream synthetic route of [ 13451-79-1 ]

[ 13451-79-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 399-97-3 ]
  • [ 530-62-1 ]
  • [ 13451-79-1 ]
YieldReaction ConditionsOperation in experiment
90% at 80℃; for 5 h; Inert atmosphere General procedure: The intermediates 4 were prepared as previously described [36] with some modification. Under the atmosphere of nitrogen, starting material aminophenol (1 equiv.) and N,N′-Carbonyldiimidazole (CDI) (1.2 equiv.) were mixed in DMF and stirred 80°C for 5h. The reaction mixture was allowed to cool to room temperature and the water was added to quench the reaction. The mixture was and extracted with ethyl acetate to afford the crude product that was purified by flash column chromatography on silica gel to yield 4a-d.
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 138, p. 199 - 211
[2] Patent: WO2005/18529, 2005, A2, . Location in patent: Page/Page column 62
[3] Journal of Medicinal Chemistry, 2015, vol. 58, # 23, p. 9258 - 9272
[4] Organic and Biomolecular Chemistry, 2017, vol. 15, # 19, p. 4058 - 4063
[5] Patent: WO2005/18529, 2005, A2, . Location in patent: Page/Page column 62
  • 2
  • [ 394-32-1 ]
  • [ 13451-79-1 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 18, p. 3591 - 3596
  • 3
  • [ 399-97-3 ]
  • [ 503-38-8 ]
  • [ 13451-79-1 ]
Reference: [1] Patent: US5086062, 1992, A,
[2] Patent: US5149821, 1992, A,
  • 4
  • [ 399-97-3 ]
  • [ 7693-46-1 ]
  • [ 13451-79-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 19, p. 5811 - 5814
  • 5
  • [ 371-41-5 ]
  • [ 13451-79-1 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 16, p. 4838 - 4842
  • 6
  • [ 38377-38-7 ]
  • [ 13451-79-1 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 16, p. 4838 - 4842
  • 7
  • [ 399-97-3 ]
  • [ 57-13-6 ]
  • [ 13451-79-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1967, vol. 10, p. 408 - 410
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