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[ CAS No. 503614-91-3 ] {[proInfo.proName]}

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Chemical Structure| 503614-91-3
Chemical Structure| 503614-91-3
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Product Details of [ 503614-91-3 ]

CAS No. :503614-91-3 MDL No. :MFCD18072444
Formula : C27H28N4O5 Boiling Point : -
Linear Structure Formula :- InChI Key :PULNLYVCJSOXKS-UHFFFAOYSA-N
M.W : 488.54 Pubchem ID :22240488
Synonyms :

Calculated chemistry of [ 503614-91-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 140.69
TPSA : 93.97 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.45
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 3.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.01
Solubility : 0.00475 mg/ml ; 0.00000973 mol/l
Class : Moderately soluble
Log S (Ali) : -5.24
Solubility : 0.00281 mg/ml ; 0.00000576 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.56
Solubility : 0.000136 mg/ml ; 0.000000278 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.81

Safety of [ 503614-91-3 ]

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

Application In Synthesis of [ 503614-91-3 ]

* 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 [ 503614-91-3 ]

[ 503614-91-3 ] Synthesis Path-Downstream   1~7

  • 1
  • 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).
  • 2
  • [ 1267610-26-3 ]
  • [ 503614-91-3 ]
  • 3
  • [ 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%.
  • 6
  • [ 545445-44-1 ]
  • [ 27143-07-3 ]
  • [ 503614-91-3 ]
YieldReaction ConditionsOperation in experiment
89.9% With triethylamine; potassium iodide; In ethyl acetate; for 24h;Reflux; (14 mmol) of the compound of the formula (IV) and 4. 0 g (16 mmol)The compound of structure (V) was added to 150 mL of ethyl acetate,0.35 g (2 mmol) of KI, 6.8 ml (49 mmol) of triethylamine was added and refluxed for 24 h, Cooled to 0C degrees, dropping 4M dilute hydrochloric acid 20mL, stirring at room temperature 2h, filtration, a small amount of cold ethyl acetate washing, water hit the public, about 50 C blast drying,To obtain crude product 6. 5g, yield 94. 6%, and then recrystallized from ethyl acetate, To obtain 5.8 g of a solid, powdery product,The yield was 89% and the purity was 99.8%.
76% With triethylamine; In ethyl acetate; toluene; at 85℃; for 7h; Toluene (25 mL) was added to the reaction flask.Triethylamine (2.60 g, 25.7 mmol) and ethyl acetate (25 mL),Starting material A (2.80 g, 10.9 mmol) and starting material B (3.00 g, 8.4 mmol),The temperature was raised to 85 ° C by heating and stirred for 7 hours.The reaction solution was cooled to 25 °C. Adding a hydrochloric acid solution to the reaction solution,The dropping time is controlled at 25 minutes and the temperature is controlled at 30 °C.After the dropwise addition was completed, the reaction was stirred at 30 ° C for 1 hour.15 mL of purified water was added and stirred for 30 minutes. Filter the filter cake,Add 20 mL of isopropanol for washing.Drying apixaban intermediate 1 13.12g,The molar yield was 76.0percent.
54 mg With triethylamine; potassium iodide; In ethyl acetate; at 25 - 80℃; for 24h; In 3 lit four neck equipped round bottomed flask (RBF) equipped, ethyl acetate (2.5L), 3- morpholino-l-[4-(2-oxopiperidin-l-yl)phenyl]-5,6-dihydropyridin-2(1H)-one (50gm,), acetic acid 2-chloro-2-[-(4-methoxyphenyl)hydrazinylidene]ethyl ester (36.1 gm) , ethyl amine (57 gm) and potassium iodide (2.4 gm) were added sequentially at about 25-30C . The reaction mass was heated to about 75-80C for about 24 hrs. After completion, the reaction mass was cooled to about 0 - 5C and dilute hydrochloric acid was added slowly to the reaction mass at about 0- 5C. The temperature of the reaction mass was raised to about 25-30C and stirred for 2 hrs. Water was added to the reaction mass and stirred for 15 min. The layers were separated and the organic layer was washed with aq. sodium carbonate solution followed by water. The organic layer was partially concentrated under vacuum and cooled to about 25-30C. Isopropyl ether was added to the reaction mass and stirred for 1 hr. The precipitated solid was filtered and washed with isopropyl ether. The solid was dried under vacuum at 45-50C for 12hrs to afford 54 gm of 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 (HPLC purity>99%)
The compound of formula (VIII) was prepared according to the method disclosed in the Journal Synthetic Communication, 2013, vol. 43, pag. 72-79, in particular, the paragraph entitled "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 (2)" at pag.78, starting from the compound of formula (IX) prepared according to the example 2.

  • 7
  • [ 545445-44-1 ]
  • [(4-methoxyphenyl)hydrazino]chloroacetic acid ethyl ester [ No CAS ]
  • [ 503614-91-3 ]
YieldReaction ConditionsOperation in experiment
89.6% To a 5 L reaction flask was added compound 2220 g (0.62 mol), 3.2 L of toluene, and the compound VI (0.76 g), 197.2 g (1.86 mol) of sodium carbonate and 423.6 g of TEBA (1.863 mol) were heated and refluxed for 3.0 h. The reaction was complete by HPLC. The reaction was quenched by adding ice water (3.8 kg) 3X1.5L extraction, the organic phase with saturated brine 2L wash, organic layer dry, filtered and concentrated to get 369g yellow solid material, adding 3.2L dichloromethane to the system and adding 60% sulfuric acid solution 303.8mL, room temperature stirring 3.5h, After adding water to the quenching reaction, the aqueous phase was extracted with dichloromethane 3X1.0L, the organic layers were combined, dried, filtered and the solvent was removed to obtain 298.1 g (yield: 89.6%) of yellow solid compound IX, HPLC: 98.3%.
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