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[ CAS No. 93246-53-8 ] {[proInfo.proName]}

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Chemical Structure| 93246-53-8
Chemical Structure| 93246-53-8
Structure of 93246-53-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 93246-53-8 ]

CAS No. :93246-53-8 MDL No. :MFCD02571270
Formula : C10H13FN2O Boiling Point : -
Linear Structure Formula :- InChI Key :FQGIBHQUVCGEAC-UHFFFAOYSA-N
M.W : 196.22 Pubchem ID :1485330
Synonyms :

Calculated chemistry of [ 93246-53-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.53
TPSA : 38.49 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.99 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 6.34 mg/ml ; 0.0323 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.611 mg/ml ; 0.00311 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 93246-53-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 93246-53-8 ]

* 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 [ 93246-53-8 ]

[ 93246-53-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 313340-08-8 ]
  • [ 93246-53-8 ]
  • 5-chloro-6-ethyl-3-[3-fluoro-4-(morpholin-4-yl)phenyl]amino}pyrazine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
640 mg With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 180℃; for 1h;Microwave irradiation; Preparation Example 256 A mixture of <strong>[313340-08-8]3,5-dichloro-6-ethylpyrazine-2-carboxamide</strong> (600 mg), 3-fluoro-4-(morpholin-4-yl)aniline (500 mg), diisopropylethylamine (880 muL), and N-methylpyrrolidone (2.5 mL) was reacted in a microwave reaction device at 180 C. for 1 hour. After leaving to be cooled, to the reactant was added water, and the precipitated solid was collected by filtration and then washed with ethanol to obtain 5-chloro-6-ethyl-3-[3-fluoro-4-(morpholin-4-yl)phenyl]amino}pyrazine-2-carboxamide (640 mg) as a yellow solid.
  • 2
  • [ 93246-53-8 ]
  • [ 52558-24-4 ]
  • C18H26FN3O5 [ No CAS ]
  • 3
  • [ 2631-77-8 ]
  • [ 93246-53-8 ]
  • C17H15FI2N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% In ethanol; at 20℃; for 0.666667h; Add in a 100mL three-necked flask1.87g (5mmo1) <strong>[2631-77-8]3,5-diiodosalicylaldehyde</strong> and 0.98g (5mmol) of 3-fluoro-4-morpholinylaniline dissolved in 15mL of absolute ethanol, stirred at room temperature for 40min; cooled, precipitated solid, filtered Washed with ethanol and dried to give a red blood solid 2.45 g.That is, bisiodosalicylidene 3-fluoro-4-morpholinylaniline Schiff base. Yield: 89%; m.p.: 181-183 C.
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