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[ CAS No. 1190320-08-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1190320-08-1
Chemical Structure| 1190320-08-1
Chemical Structure| 1190320-08-1
Structure of 1190320-08-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1190320-08-1 ]

CAS No. :1190320-08-1 MDL No. :MFCD12024574
Formula : C8H6FN3 Boiling Point : -
Linear Structure Formula :- InChI Key :ARIXAZJLBIBWSR-UHFFFAOYSA-N
M.W : 163.15 Pubchem ID :46835706
Synonyms :

Calculated chemistry of [ 1190320-08-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.9
TPSA : 51.8 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.75 mg/ml ; 0.0046 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.39 mg/ml ; 0.00849 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.0941 mg/ml ; 0.000577 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1190320-08-1 ]

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 [ 1190320-08-1 ]

* 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 [ 1190320-08-1 ]
  • Downstream synthetic route of [ 1190320-08-1 ]

[ 1190320-08-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 61272-77-3 ]
  • [ 77287-34-4 ]
  • [ 1190320-08-1 ]
YieldReaction ConditionsOperation in experiment
80% at 200℃; for 1 h; Microwave irradiation; Sealed vial General procedure: Method A: Benzonitriles were suspended in formamide (40 equiv) and InCl3 (1 equiv), or not, in a sealed vial and were irradiated at 400 W under microwaves. The residue was cooled to room temperature, filtrated, washed with water and dried.
Reference: [1] Tetrahedron, 2011, vol. 67, # 26, p. 4852 - 4857
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