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[ CAS No. 696-42-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 696-42-4
Chemical Structure| 696-42-4
Chemical Structure| 696-42-4
Structure of 696-42-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 696-42-4 ]

CAS No. :696-42-4 MDL No. :MFCD09027295
Formula : C6H3FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :LQJWCPZRNHAVJD-UHFFFAOYSA-N
M.W :122.10 Pubchem ID :22463471
Synonyms :

Calculated chemistry of [ 696-42-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.91
TPSA : 36.68 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 3.75 mg/ml ; 0.0307 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 11.7 mg/ml ; 0.0962 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.554 mg/ml ; 0.00454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 696-42-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 696-42-4 ]

* 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 [ 696-42-4 ]
  • Downstream synthetic route of [ 696-42-4 ]

[ 696-42-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 557-21-1 ]
  • [ 407-20-5 ]
  • [ 696-42-4 ]
Reference: [1] Patent: WO2013/43520, 2013, A1, . Location in patent: Page/Page column 37
  • 2
  • [ 35590-37-5 ]
  • [ 696-42-4 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 10, p. 3792 - 3795
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