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[ CAS No. 191219-80-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 191219-80-4
Chemical Structure| 191219-80-4
Structure of 191219-80-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 191219-80-4 ]

CAS No. :191219-80-4 MDL No. :MFCD04113219
Formula : C17H16ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :MNHXYNNKDDXKNP-UHFFFAOYSA-N
M.W : 313.78 Pubchem ID :6604918
Synonyms :

Calculated chemistry of [ 191219-80-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.24
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.09
TPSA : 47.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.11
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 4.33
Consensus Log Po/w : 3.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00763 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (Ali) : -4.65
Solubility : 0.00697 mg/ml ; 0.0000222 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.74
Solubility : 0.0000575 mg/ml ; 0.000000183 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 191219-80-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 191219-80-4 ]

* 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 [ 191219-80-4 ]

[ 191219-80-4 ] Synthesis Path-Downstream   1~3

YieldReaction ConditionsOperation in experiment
60% R.69 2-Ethylamino-6-methyl-3-(1-naphthylcarbonyl)pyridine Example 1 2-Ethylamino-6-methyl-3-(1-naphthylcarbonyl)pyridine Example 1 Chlorosulfonyl isocyanate (0.8 ml, 9 mmol) was added to a tetrahydrofuran (50 ml) solution of 3-(3-chlorobenzoyl)-6-ethyl-2-ethylaminopyridine (2.6 g, 9 mmol) under ice-cooling, followed by stirring for 1 hour under ice-cooling. To the reaction solution were added water and saturated sodium bicarbonate aqueous solution in that order, followed by 30 minutes of stirring at room temperature. This was adjusted to pH 10 with 1 N sodium hydroxide aqueous solution and extracted with chloroform. After drying the organic layer over anhydrous magnesium sulfate, magnesium sulfate was removed by filtration and the resulting filtrate was concentrated under a reduced pressure. Thereafter, the resulting residue was purified by silica gel column chromatography (hexane-ethyl acetate) to give 4-(3-chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2(1H)-one (1.7 g, 60%) in the form of crystals.
  • 2
  • [ 191219-80-4 ]
  • [ 34241-39-9 ]
  • 7-(1-bromoethyl)-4-(3-chlorophenyl)-1-ethylpyrido[2,3-d]pyrimidin-2(1H)-one [ No CAS ]
  • 4-(3-chlorophenyl)-7-cyclopropyl-1-ethylpyrido[2,3-d]pyrimidin-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With N-Bromosuccinimide In tetrachloromethane 21.22 EXAMPLE 23 EXAMPLE 22 4-(3-Chlorophenyl)-7-cyclopropyl-1-ethylpyrido[2,3-d]pyrimidin-2(1H)-one EXAMPLE 23 N-Bromosuccinimide (8.94 g, 50.2 mmol) and 200 mg of 2,2'-azobis(isobutyronitrile) were added to a solution of 15.0 g (47.8 mmol) of 4-(3-chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2(1H)-one in 150 ml of carbon tetrachloride, followed by heating under reflux for 3 hours. The reaction solution was again mixed with 1.28 g (7.17 mmol) of N-bromosuccinimide and 100 mg of 2,2'-azobis(isobutyronitrile), followed by heating under reflux for 1 hour. After cooling to room temperature, insoluble matter was removed by filtration, and the resulting filtrate was mixed with water and extracted with carbon tetrachloride. The organic layer was washed with brine and dried over anhydrous magnesium sulfate. After removing magnesium sulfate by filtration, the filtrate was concentrated under a reduced pressure and the resulting residue was purified by silica gel column chromatography (hexane-ethyl acetate) to give 11.5 g of 7-(1-bromoethyl)-4-(3-chlorophenyl)-1-ethylpyrido[2,3-d]pyrimidin-2(1H)-one in the form of crystals. The yield was 61%.
  • 3
  • [ 191219-80-4 ]
  • [ 34241-39-9 ]
  • 7-(1-acetoxyethyl)-4-(3-chlorophenyl)-1-ethylpyrido[2,3-d]pyrimidin-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With N-Bromosuccinimide; sodium acetate In methanol; tetrachloromethane; water 24 EXAMPLE 24 EXAMPLE 24 N-Bromosuccinimide (590 mg, 3.3 mmol) and 10 mg of 2,2'-azobis(isobutyronitrile) were added to a solution of 940 mg (3 mmol) of 4-(3-chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2(1H)-one in 20 ml of carbon tetrachloride, followed by heating under reflux for 5 hours. The reaction solution was again mixed with 210 mg (1.2 mmol) of N-bromosuccinimide and heated overnight under reflux. Insoluble matter was removed by filtration, and the resulting filtrate was mixed with water and extracted with carbon tetrachloride. The organic layer was washed with brine and dried over anhydrous magnesium sulfate, magnesium sulfate was removed by filtration, and the resulting filtrate was concentrated under a reduced pressure. The thus obtained residue was mixed with 10 ml of methanol and 300 mg of sodium acetate and heated overnight under reflux. The reaction solution was diluted with chloroform and washed with water and brine. The organic layer was dried over anhydrous magnesium sulfate, magnesium sulfate was removed by filtration, and then the resulting filtrate was concentrated under a reduced. pressure. Thereafter, the resulting residue was purified by silica gel column chromatography (hexane-ethyl acetate) to give 520 mg of 7-(1-acetoxyethyl)-4-(3-chlorophenyl)-1-ethylpyrido[2,3-d]pyrimidin-2(1H)-one in the form of crystals. The yield was 47%.
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