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[ CAS No. 110919-71-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 110919-71-6
Chemical Structure| 110919-71-6
Chemical Structure| 110919-71-6
Structure of 110919-71-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 110919-71-6 ]

CAS No. :110919-71-6 MDL No. :MFCD09835298
Formula : C6H7FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :WMGRXNKQEVOVET-UHFFFAOYSA-N
M.W : 126.13 Pubchem ID :13789841
Synonyms :

Calculated chemistry of [ 110919-71-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.57
TPSA : 38.91 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.23 mg/ml ; 0.0177 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 4.84 mg/ml ; 0.0383 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.647 mg/ml ; 0.00513 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 110919-71-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 110919-71-6 ]

* 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 [ 110919-71-6 ]
  • Downstream synthetic route of [ 110919-71-6 ]

[ 110919-71-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 110919-70-5 ]
  • [ 110919-71-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1987, vol. 24, # 1, p. 215 - 217
  • 2
  • [ 5671-67-0 ]
  • [ 110919-71-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1987, vol. 24, # 1, p. 215 - 217
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