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[ CAS No. 363-81-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 363-81-5
Chemical Structure| 363-81-5
Structure of 363-81-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 363-81-5 ]

CAS No. :363-81-5 MDL No. :MFCD00007650
Formula : C6H4F3N Boiling Point : No data available
Linear Structure Formula :- InChI Key :BJSVKBGQDHUBHZ-UHFFFAOYSA-N
M.W : 147.10 Pubchem ID :67765
Synonyms :

Calculated chemistry of [ 363-81-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.72
TPSA : 26.02 ?2

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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.0 mg/ml ; 0.00682 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 2.96 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.205 mg/ml ; 0.0014 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 363-81-5 ]

Signal Word:Danger Class:8,4.1
Precautionary Statements:P210-P261-P280-P305+P351+P338 UN#:2921
Hazard Statements:H228-H302+H312-H315-H318-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 363-81-5 ]

* 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 [ 363-81-5 ]

[ 363-81-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 363-81-5 ]
  • [ 214476-78-5 ]
  • 8-methoxy-4-(2,4,6-trifluoro-phenylamino)-quinoline-3-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
112.6 mg (37.4%) With pyridine hydrochloride; In 2-ethoxy-ethanol; EXAMPLE 280 8-Methoxy-4-(2,4,6-trifluoro-phenylamino)-quinoline-3-carbonitrile Using an analogous procedure to that described in Example 274. A reaction mixture of 200.0 mg (0.92 mmol) of <strong>[214476-78-5]4-chloro-8-methoxy-3-quinolinecarbonitrile</strong>, 105.7 mg (0.92 mmol) of pyridine hydrochloride and 148.6 mg (1.0 mmol) of 2,4,6-trifluoro-aniline in 10 mL of 2-ethoxyethanol was heated at 100 C. for 2 hr. The work up gave 112.6 mg (37.4%) of the product as a yellow solid, m.p. 297 C. (dec.), mass spectrum (electrospray, m/e): M+H 330.0.
112.6 mg (37.4%) With pyridine hydrochloride; In 2-ethoxy-ethanol; Example 280 8-Methoxy-4-(2,4,6-trifluoro-phenylamino)-quinoline-3-carbonitrile Using an analogous procedure to that described in Example 274. A reaction mixture of 200.0 mg (0.92 mmol) of <strong>[214476-78-5]4-chloro-8-methoxy-3-quinolinecarbonitrile</strong>, 105.7 mg (0.92 mmol) of pyridine hydrochloride and 148.6 mg (1.0 mmol) of 2,4,6-trifluoro-aniline in 10 mL of 2-ethoxyethanol was heated at 100 C for 2 hr. The work up gave 112.6 mg (37.4 %) of the product as a yellow solid, m.p. 297 C (dec.), mass spectrum (electrospray, m/e): M+H 330.0.
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