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[ CAS No. 545445-44-1 ] {[proInfo.proName]}

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Chemical Structure| 545445-44-1
Chemical Structure| 545445-44-1
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Quality Control of [ 545445-44-1 ]

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Product Details of [ 545445-44-1 ]

CAS No. :545445-44-1 MDL No. :MFCD19440881
Formula : C20H25N3O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SCVWQFDPLBFZAP-UHFFFAOYSA-N
M.W : 355.43 Pubchem ID :22352226
Synonyms :

Calculated chemistry of [ 545445-44-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 110.28
TPSA : 53.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.21
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.341 mg/ml ; 0.000959 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.72 mg/ml ; 0.00483 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.108 mg/ml ; 0.000304 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.44

Safety of [ 545445-44-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 545445-44-1 ]

* 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 [ 545445-44-1 ]

[ 545445-44-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 473927-69-4 ]
  • [ 675-20-7 ]
  • Cu(PPh3)3Br [ No CAS ]
  • [ 545445-44-1 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide; caesium carbonate; In ethyl acetate; toluene; Part B. Soluble copper(I)-catalyzed Ullmann coupling reaction. A suspension of 1-(4-iodo-phenyl)-3-morpholin-4-yl-5,6-dihydro-1H-pyridin-2-one (10, 2.2 g, 5.73 mmol), piperidin-2-one (42, 851 mg, 8.59 mmol, 1.5 equiv), and Cs2CO3 (3.73 g, 11.46 mmol, 2.0 equiv) in toluene (15 mL) was treated with Cu(PPh3)3Br (1.065 g, 1.146 mmol, 20% equiv) at room temperature under N2, and the resulting reaction mixture was degassed three times under a steady stream of nitrogen. The reaction mixture was warmed up to reflux for 6 h. When HPLC showed the Ullmann coupling reaction was complete, the reaction mixture was cooled down to 5-10 C. before being quenched with 14% of ammonium hydroxide aqueous solution (20 mL) and EtOAc (30 mL) at 5-10 C. The mixture was stirred for an additional 4 h at 25 C. The two layers were then separated, and the aqueous layer, was extracted with EtOAc (3*20 mL). The combined organic extracts were washed with saturated NaCl aqueous solution (10 mL), dried over MgSO4, and concentrated in vacuo. The residue was directly purified by flash column chromatography (SiO2, 15-40% EtOAc/hexane gradient elution) to afford the desired 3-morpholin-4-yl-1-[4-(2-oxo-piperidin-1-yl)-phenyl]-5,6-dihydro-1H-pyridin-2-one (63, 1.568 g, 2.036 g theoretical, 77%) as a pale-yellow oil, which solidified upon standing at room temperature in vacuo. For 63, CIMS m/z 356 (M++H, C2OH25N3O3).
  • 2
  • chloro((4-methoxyphenyl)hydrazono]acetic acid ethyl ester [ No CAS ]
  • [ 545445-44-1 ]
  • [ 503614-91-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; triethylamine; In ethyl acetate; Example 55 1-(4-Methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester (65). A solution of chloro[(4-methoxyphenyl)hydrazono]acetic acid ethyl ester (34, 470 mg, 1.3 mmol) in EtOAc (4 mL) was treated with 3-morpholin-4-yl-1-[4-(2-oxo-piperidin-1-yl)-phenyl]-5,6-dihydro-1H-pyridin-2-one (63, 334 mg, 1.3 mmol, 1.0 equiv) at 0-5 C. under N2, and the resulting reaction mixture was treated with triethylamine (TEA, 263 mg, 0.33 mL, 2.6 mmol, 2.0 equiv) at 0-5 C. under N2. The reaction mixture was then warmed up to room temperature for 30 min before being warmed up to reflux for an additional 6 h. When HPLC and TLC showed that the reaction was complete, the reaction mixture was cooled down to 5-10 C. before being treated dropwise with a 4.0 N aqueous HCl solution (1.7 mL, 6.5 mmol, 5.0 equiv) at 0-5 C. The resulting mixture was stirred at 5-20 C. for 4 h. The resulting slurry was then treated with water (10 mL) and EtOAc (10 mL) before the two layers were separated. The aqueous layer was extracted with EtOAc (2*10 mL). The combined organic extracts were washed with saturated NaCl aqueous solution (5 mL), dried over MgSO4, and concentrated in vacuo. The residue was directly purified by flash column chromatography (SiO2, 15-40% EtOAc/hexane gradient elution) to afford the desired 1-(4-methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester (65, 423 mg, 635 mg theoretical, 67% for two steps) as pale-yellow solids, which solidified upon standing in vacuo at room temperature. For 65, CIMS m/z 489 (M++H, C27H28N4O5).
  • 3
  • [ 1267610-26-3 ]
  • [ 545445-44-1 ]
  • 4
  • 5-chloropentanoic acid [4-(5-morpholin-4-yl-6-oxo-3,6-dihydro-2H-pyridin-1-yl)phenyl]amide [ No CAS ]
  • [ 545445-44-1 ]
YieldReaction ConditionsOperation in experiment
84.5% With sodium hydride; In tetrahydrofuran; at 10 - 25℃;Inert atmosphere; The 1f (12.8g, 32.7mmol) was dissolved in tetrahydrofuran (250ml) in an ice bath was added portionwise sodium hydride (1.73g, 72.1mmol) to obtain a reaction mixture, said reaction mixture at room temperature overnight. Tracking progress of the reaction by TLC, the reaction was completed, the reaction mixture was added to ice water and quenched with sodium hydride, tetrahydrofuran was removed by distillation under reduced pressure, dichloromethane was added and extracted two times the combined organic phases were dried over anhydrous magnesium sulfate, filtered, after the solvent was distilled off under reduced pressure, the residue was purified by column chromatography to give 1g (9.8g, yellow solid), yield: 84.5%;
  • 5
  • [ 545445-44-1 ]
  • [ 473927-63-8 ]
  • [ 503614-91-3 ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine; potassium iodide; In dichloromethane; at 42 - 45℃; Product of example-VA (14.2 g, 0.04 mol), TEA (17 mL, 0.12 mol), and KI (0.64 g, 0.004 mol) were added to a solution of the product of example-VI (11.3 g, 0.044 mol) in MDC (80 mL) at room temperature. The mixture was stirred at 42-45 C. for 12-15 hrs and then cooled to 0 C. To the resulting mixture was added 4.0N hydrochloric acid (50 mL, 0.02 mol) drop wise and stirred at room temperature for 2-4 hrs. Thereafter water (100 mL) was added to the mixture to separate the organic layer. The aqueous layer was extracted with MDC, 50 mL and then the combined organic extracts were washed with brine (2*100 mL), and concentrated to dryness. Recrystallization of the residue from EtOAc and drying in vacuum afforded product as cream colored solid. Yield: 16.58 g, 85%. Purity: 99.5+%
35 g Example-10 Preparation of ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate (Formula-11) A mixture of 3-morpholino-1-(4-(2-oxopiperidin-1-yl)phenyl)-5,6-dihydropyridin-2(1H)-one compound of formula-8 (30 g), sodium carbonate (26.83 g) and acetone (150 ml) was heated to 45-50 C. (Z)-ethyl 2-chloro-2-(2-(4-methoxyphenyl)hydrazono)acetate compound of formula-9 (32.5 g) was added to the reaction mixture at 45-50 C. and stirred for 3 hours at the same temperature. Cooled the reaction mixture to 25-30 C. and aqueous hydrochloric acid (50 ml) in 50 ml of water was added to it at 25-30 C. Stirred the reaction mixture for 2 hours at 25-30 C. Water was slowly added to the reaction mixture and stirred for 45 minutes at 25-30 C. Filtered the obtained solid and washed with water. The obtained solid was recrystallized from toluene (150 ml) to get the title compound. Yield: 35 gm; MR: 155-160 C.; HPLC purity: 97%.
  • 10
  • C11H11ClN2O3 [ No CAS ]
  • [ 545445-44-1 ]
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