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[ CAS No. 81565-18-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 81565-18-6
Chemical Structure| 81565-18-6
Structure of 81565-18-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 81565-18-6 ]

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Product Details of [ 81565-18-6 ]

CAS No. :81565-18-6 MDL No. :MFCD00042224
Formula : C6H3ClF3N Boiling Point : No data available
Linear Structure Formula :- InChI Key :GBNPVXZNWBWNEN-UHFFFAOYSA-N
M.W : 181.54 Pubchem ID :144958
Synonyms :

Calculated chemistry of [ 81565-18-6 ]      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 : 34.25
TPSA : 12.89 ?2

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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.18 mg/ml ; 0.00099 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.432 mg/ml ; 0.00238 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0541 mg/ml ; 0.000298 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 81565-18-6 ]

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

Application In Synthesis of [ 81565-18-6 ]

* 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.

  • Downstream synthetic route of [ 81565-18-6 ]

[ 81565-18-6 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 81565-18-6 ]
  • [ 89570-84-3 ]
YieldReaction ConditionsOperation in experiment
97% With hydrazine hydrate; In ethanol;Reflux; General procedure: To 2-chloropyridine (1.1 mmol) in ethanol (5.0 mL) was added hydrazine hydrate (2 mL) dropwise at room temperature. The mixture was refluxed until completion as monitored by TLC. The reaction mixture was cooled, ethanol was removed by evaporation. Then, the residue was partitioned between ethyl acetate and water. The combined organic phase was dried over anhydrous sodium sulfate and concentrated to give the product, which was used for the following cyclization reaction without purification.
  • 3
  • [ 81565-18-6 ]
  • [ 175205-81-9 ]
YieldReaction ConditionsOperation in experiment
With trimethylsilyl bromide; In propiononitrile; for 22h;Heating / reflux; A mixture of 2-chloro-4-(trifluoromethyl)pyridine (2.70 g, 14.9 mmol) and bromotrimethylsilane (3.90 mL, 29.6 mmol) in propanenitrile (15.0 mL) was heated under reflux for 22 h. The product (very volatile) was carefully rotary evaporated to give 4.07 g (propanenitrile contained) of thick light brown suspension w/o further purification. LC-MS calculated for C6H3BrF3N (M+H) 226.9; found 225.9/227.8.
  • 4
  • [ 1520-70-3 ]
  • [ 81565-18-6 ]
  • [ 163318-27-2 ]
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