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[ CAS No. 244218-51-7 ] {[proInfo.proName]}

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Chemical Structure| 244218-51-7
Chemical Structure| 244218-51-7
Structure of 244218-51-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 244218-51-7 ]

CAS No. :244218-51-7 MDL No. :MFCD06198707
Formula : C26H26ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NQLIYKXNAXKMBL-UHFFFAOYSA-N
M.W : 447.96 Pubchem ID :5311339
Synonyms :

Calculated chemistry of [ 244218-51-7 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.15
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 133.04
TPSA : 77.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.81
Log Po/w (WLOGP) : 5.99
Log Po/w (MLOGP) : 3.65
Log Po/w (SILICOS-IT) : 5.29
Consensus Log Po/w : 4.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.32
Solubility : 0.000212 mg/ml ; 0.000000474 mol/l
Class : Poorly soluble
Log S (Ali) : -7.2
Solubility : 0.0000281 mg/ml ; 0.0000000628 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.61
Solubility : 0.000000109 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.93

Safety of [ 244218-51-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 244218-51-7 ]

* 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 [ 244218-51-7 ]

[ 244218-51-7 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
59% 1 Synthesis of N-(4-amino-2-methyl-6-quinolyl)-2-[(4-ethylphenoxy)methyl]-benzamide hydrochloride To the reaction mixture was added an aqueous sodium hydrogencarbonate solution and the mixture was extracted with ethyl acetate. The organic layer was washed with water and saturated brine and dried over sodium sulfate, and the solvent was evaporated. The obtained crude product was dissolved in ethanol and treated with active charcoal, and the solvent was evaporated. The obtained residue was dissolved in ethyl acetate and 1N hydrochloric acid-ether solution was added. The resulting precipitate was collected by filtration. The obtained solid was heated and dried under reduced pressure to give the title compound (1.06 g, 59%, pale-yellow crystals). Elemental analysis for C26H25N3O2.HCl Calculated; C, 69.71%; H, 5.85%; N, 9.38%. Found; C, 69.77%; H, 5.78%; N, 9.41%.
133 Synthesis of N-(4-amino-2-methyl-6-quinolyl)-2-[(4-ethylphenoxy)methyl]-benzamide hydrochloride monohydrate Example 133 Synthesis of N-(4-amino-2-methyl-6-quinolyl)-2-[(4-ethylphenoxy)methyl]-benzamide hydrochloride monohydrate To crude crystals of N-(4-amino-2-methyl-6-quinolyl)-2-[(4-ethyl-phenoxy)methyl]benzamide hydrochloride (24.0 g, 53.7 mmol) obtained in the same manner as in Example 1 was added ethanol (120 ml) and the mixture was heated to 55-60° C. for dissolution. This solution was filtrated and to the filtrate was dropwise added water (120 ml) with stirring under heating at 55-60° C. This reaction mixture was cooled to room temperature and the resulting precipitate was filtrated.
A Examples A) Compound 1 (N-quinolylbenzamide derivative) N-(4-Amino-2-methyl-6-quinolyl)-2-[(4-ethylphenoxy)methyl]benzamide hydrochloride (N-(4-Amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide hydrochloride)
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