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[ CAS No. 56346-57-7 ] {[proInfo.proName]}

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Chemical Structure| 56346-57-7
Chemical Structure| 56346-57-7
Structure of 56346-57-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56346-57-7 ]

CAS No. :56346-57-7 MDL No. :MFCD03411595
Formula : C12H14FNO Boiling Point : -
Linear Structure Formula :- InChI Key :ABERUOJGWHYBJL-UHFFFAOYSA-N
M.W : 207.24 Pubchem ID :2724440
Synonyms :

Calculated chemistry of [ 56346-57-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.43
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.866 mg/ml ; 0.00418 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.29 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.03 mg/ml ; 0.000145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 56346-57-7 ]

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 [ 56346-57-7 ]

* 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 [ 56346-57-7 ]
  • Downstream synthetic route of [ 56346-57-7 ]

[ 56346-57-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 56346-57-7 ]
  • [ 5081-87-8 ]
  • [ 83846-83-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2014, vol. 51, # 1, p. 151 - 156
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