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[ CAS No. 19346-43-1 ] {[proInfo.proName]}

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Chemical Structure| 19346-43-1
Chemical Structure| 19346-43-1
Structure of 19346-43-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19346-43-1 ]

CAS No. :19346-43-1 MDL No. :MFCD04112526
Formula : C6H5FN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AUHFWLUBEJKXLN-UHFFFAOYSA-N
M.W : 156.11 Pubchem ID :12408182
Synonyms :

Calculated chemistry of [ 19346-43-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.98
TPSA : 58.71 ?2

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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.3 mg/ml ; 0.00836 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.747 mg/ml ; 0.00479 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.37 mg/ml ; 0.00875 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 19346-43-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19346-43-1 ]

* 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 [ 19346-43-1 ]
  • Downstream synthetic route of [ 19346-43-1 ]

[ 19346-43-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19346-43-1 ]
  • [ 173435-32-0 ]
Reference: [1] Patent: US5494887, 1996, A,
[2] Patent: US5571775, 1996, A,
[3] Patent: US5602075, 1997, A,
[4] Patent: US5614469, 1997, A,
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