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[ CAS No. 17766-28-8 ] {[proInfo.proName]}

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Chemical Structure| 17766-28-8
Chemical Structure| 17766-28-8
Structure of 17766-28-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17766-28-8 ]

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Product Details of [ 17766-28-8 ]

CAS No. :17766-28-8 MDL No. :MFCD00044809
Formula : C10H20N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XPDSXKIDJNKIQY-UHFFFAOYSA-N
M.W : 168.28 Pubchem ID :87298
Synonyms :

Calculated chemistry of [ 17766-28-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.48
TPSA : 15.27 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 5.35 mg/ml ; 0.0318 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 17.1 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.81
Solubility : 2.62 mg/ml ; 0.0156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 17766-28-8 ]

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

Application In Synthesis of [ 17766-28-8 ]

* 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.

  • Downstream synthetic route of [ 17766-28-8 ]

[ 17766-28-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 17766-28-8 ]
  • [ 1813-33-8 ]
  • C18H22F3N3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene; In 1,4-dioxane; at 50℃; for 12h; General procedure: A mixture of 2-chloro-4-(trifluoromethyl)-benzonitrile (1.00 mmol), appropriate amine (NR2, 2.00 mmol),and DBU (2.5 mmol) were dissolved in 1,4-dioxane (8 ml). Themixture was stirred for 12 h at 50 C. The reaction was quenched with water and extracted with EtOAc twice. The combined organicextracts were dried over MgSO4, filtered, and concentrated invacuo. The residue was purified by flash column chromatographyon silica gel using EtOAc/hexane (1:7-1:10) eluant condition.(NR2 = 4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloridefor 17).
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