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[ CAS No. 4803-74-1 ] {[proInfo.proName]}

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Chemical Structure| 4803-74-1
Chemical Structure| 4803-74-1
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Product Details of [ 4803-74-1 ]

CAS No. :4803-74-1 MDL No. :MFCD08458868
Formula : C17H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SUVQWDLUAIFZKM-NTUHNPAUSA-N
M.W : 281.31 Pubchem ID :11572727
Synonyms :

Calculated chemistry of [ 4803-74-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.88
TPSA : 48.42 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 3.88
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0921 mg/ml ; 0.000328 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.132 mg/ml ; 0.00047 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.54
Solubility : 0.000806 mg/ml ; 0.00000286 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.7

Safety of [ 4803-74-1 ]

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 [ 4803-74-1 ]

* 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 [ 4803-74-1 ]

[ 4803-74-1 ] Synthesis Path-Downstream   1~10

  • 2
  • [ 872-85-5 ]
  • [ 2107-69-9 ]
  • [ 4803-74-1 ]
YieldReaction ConditionsOperation in experiment
98% With potassium hydroxide; In water; at 25 - 30℃; for 3h;Product distribution / selectivity; Example 1: Process for preparation of 5,6-dimethoxy-2-(4-pyridylmethylene)-l- indanone of formula IVTo a 1 liter round bottom flask equipped with a mechanical stirrer, thermometer pocket, addition funnel and a condenser, charged demineralized water (250ml), 5,6- dimethoxy-l-indanone (25g) and pyridine-4-carboxaldehyde (19.5g). The reaction mixture was stirred for 5 minutes at a temperature of 25C to 30C. To the reaction mixture then charged a solution of potassium hydroxide (5.2g) dissolved in demineralized water (125ml) slowly over period of 2 hours at a temperature of 25 C to 30C. The reaction mixture was further maintained at a temperature of 25C to 30C for 1 hour to obtain the product, 5,6-dimethoxy-2-(4-pyridylmethylene)-l- indanone. The product obtained was then filtered and washed with demineralized water. Dry the product under vacuum at a temperature of 50C to 55C for 10 hours. Yield: 98%Purity: 99.71%
95.8% 5, 6 Dimethoxy indanone (100 grams), Pyridine-4-carboxaldehyde (78.0 grams) and p-toluene sulfonic acid (138.4 grams) were suspended in toluene (1250 ml) and heated to reflux using water separator for 6 hours. The resulting mass was cooled to 25-40 C. and the solid was filtered off under suction. Further the wet solid was suspended in aqueous 10% sodium carbonate solution (1200 ml) and stirred for 30-60 minutes. The resulting pale yellow precipitate solid was filtered off under suction, washed with water (1000 ml) and dried at a temperature of 80 C. to afford 5,6 Dimethoxy-2-(pyridin-4yl)-methylene-indan-lone (Weight: 140 grams, 95.8%).
92.2% With potassium iodide; calcium chloride; In acetone; at 40 - 50℃; for 4h; In a three-necked flask equipped with a condenser and a stirrer, acetone 60 mL, 5,6-dimethoxy-1-indanone was sequentially added.9.6g, anhydrous calcium chloride 5.55g (0.05mol), 4-pyridine formaldehyde 5.89g, potassium iodide 0.96g, stirred at 40 ~ 50 CAfter mixing for 4 h, the basic reaction was completely monitored by HPLC, cooled to room temperature, filtered, and the filtrate was concentrated.Filtration and drying under vacuum gave Compound III 12.96 g, yield 92.2%, HPLC, purity 99.7%.
67% With sodium hydroxide; In ethanol; water; at 20℃;Inert atmosphere; To a solution of 1 mmol of 4-pyridinecarboxaldehyde and 1 mmol of 5,6-dimethoxy-1-indanone in 10 ml EtOH, aqueous solution of NaOH (10%) was added dropwise. The reaction mixture was stirred overnight at room temperature. The obtained solid was fltered and recrystallized from EtOH to give 3 as an of-white solid [22]; yield 67%; mp: 118-120 C; FTIR (KBr) nu3008, 2937, 1691, 1600, 1465, 1315, 1268, 1029 cm-1; 1H NMR (400 MHz, CDCl3): 3.82 (3H, s, OCH3), 3.91 (3H, s, OCH3), 4.03 (2H, s, CH2), 7.17 (1H, s, Ar), 7.22 (1H, s, Ar), 7.42 (1H, s, =CH), 7.67 (2H, d, 3JH-H = 5.36, pyridine-H), 8.64 (2H, d, 3JH-H = 5.46, pyridine-H).
With toluene-4-sulfonic acid; In toluene; for 6h;Heating / reflux; Preparation 1 Preparation of 5, 6-dimethoxy-2- (pyridine-4-yl) methylene-indan-1-one A mixture OF 5, 6-DIMETHOXY-INDAN-1-ONE (100G), pyridine-4-carboxaldehyde (67g), p- toluene sulfonic acid (118G) in toluene (1200ML) was refluxed azeotropically for 6 hours. The reaction mixture was cooled to room temperature and filtered. The wet solid so obtained was stirred with 10% aqueous sodium carbonate solution. The solid was filtered, washed with acetone and then dried to get the title compound (130G). HPLC Purity: 99.5%
With sodium hydroxide; In methanol; at 20℃; for 4h; General procedure: 5,6-dimethoxy-2,3-dihydro-1H-inden-1-one (0.001 mol) with appropriate aldehyde (0.001 mol) in diluted methanolic sodium hydroxide solution was stirred under room temperature for 4 h. The resulting solution was allowed to stand overnight and then the reaction mixture was poured into cold water and neutralized with dilute HCl. The solid was filtered, dried and recrystallized with ethanol furnished the 2-substituted-5,6-dimethoxy-2,3-dihydro-1H-indene-1-one.

  • 3
  • [ 4803-74-1 ]
  • [ 861675-47-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogen; acetic acid;5%-palladium/activated carbon; In methanol; at 60 - 65℃; under 2280.15 - 3040.2 Torr; for 8h; 5,6-Dimethoxy-2-(pyridin-4-yl) methylene indan-1-one (IV, 50.0 grams), 5% palladium on activated carbon (12.5 grams), acetic acid (12.8 grams) and Methanol (875 ml) were taken in 2.0 liter hydrogenation flask and applied hydrogen gas in inert atmosphere. The hydrogenation was carried out at hydrogen pressure of 3-4 atmospheres at 60-65 C. for 8 hours. Then the flask was cooled to room temperature and the catalyst was filtered off. The solvent was distilled off from the filtrate and resulting residue was dissolved in water (1000 ml). The aqueous solution thus obtained was washed with Dichloromethane. Further, the pH of the aqueous layer was adjusted to 13.0 and extracted the compound into Dichloromethane. The combined dichloromethane layer was dried over sodium sulfate and concentrated under vacuum to get the residue. Thus resulted residue was triturated petroleum ether to afford 5,6 Dimethoxy-2-piperidinyl-4-yl methyl-indan-lone (Weight: 49 grams, 95.3%).
  • 4
  • [ 4803-74-1 ]
  • [ 4803-57-0 ]
YieldReaction ConditionsOperation in experiment
35% With hydrogen;platinum(IV) oxide; In acetic acid; at 80℃; under 760.051 Torr; for 6h; Example 5 2,3-dihydro-5,6-dimethoxy-2-((pyridin-4-yl)methyl)inden-1-one 1.80 g of <strong>[4803-74-1]2,3-dihydro-5,6-dimethoxy-2-((pyridin-4-yl)methylene)inden-1-one</strong> and 40 milligrams of PtO2 were added to 15 mL glacial acetic acid. The reaction mixture was stirred at 80 C., with H2 being supplied at 1 atmosphere for 6 hours. Solids were filtered off. The filtrate was concentrated. 30 mL of Na2CO3 aqueous solution were added thereto. The resulted mixture was extracted with of chloroform (5*20 mL). The extracts were combined, washed with brine, and dried over anhydrous MgSO4. The drying agent was then filtered off. Solvent was removed in vacuo to give crude product. Purification of crude product by silica gel column chromatography (CHCl3/CH3OH 95/5) afforded 0.63 g of white crystalline compound. The yield was 35%. 1H NMR (CDCl3): 8.53(brs, 2H), 7.15-7.25 (m, 3H), 6.82(s, 1H), 3.95 (s, 3H), 3.92 (s, 3H), 3.35 (dd, 1H, J=4.4, 14.0 Hz), 3.12(dd, 1H, J=7.6, 16.8 Hz), 2.95-3.05 (m, 1H), 2.65-2.75 (m, 2H).
With hydrogen;5%-palladium/activated carbon; In methanol; dichloromethane; under 1500.15 Torr; for 3h; The mixture of 5, 6-DIMETHOXY-2- (4-PYRIDYL) METHYLENE-1-INDANONE (34 gm), methanol (325 ML), METHYLENEDICHLORIDE (200 ml) and 5% palladium- charcoal (2 gm) is taken in a hydrogenation flask and subjected to hydrogenation under a hydrogen pressure of 2 bars for 3 hours. The catalyst is removed by filtration and the solvents are evaporated completely under vacuum to obtain a residue. Ethyl acetate (150 ml) is added to the residue and stirred for 20 minutes at 25C to 30C. The contents are then cooled to 0C, stirred for 30 minutes and filtered to give 34 gm of 5, 6-DIMETHOXY-2- (4-PYRIDYL) METHYL-1- indanone.
With hydrogen;palladium 10% on activated carbon; In methanol; dichloromethane; under 760.051 Torr; for 5h; Example 1 Preparation of 5, 6-dimethoxy-2- (4-pyridyl) methyl-indan-1-one. 5, 6-DIMETHOXY-2- (PYRIDINE-4-YL) METHYLENE-INDAN-1-ONE (100G, from preparation 1) was hydrogenated using 10% Palladium/carbon (LOG, 50% moisture) in a mixture of methanol (1500ML) and methylene chloride (1000ML) at atomospheric pressure. The hydrogen gas was bubbled into the reaction mixture for about 5 hours. The reaction mixture was filtered and the filtrate was concentrated to get the title compound (92 g). HPLC Purity: 99.8%.
  • 5
  • [ 4803-74-1 ]
  • [ 1034439-43-4 ]
  • 6
  • [ 872-85-5 ]
  • [ 2747-08-2 ]
  • [ 4803-74-1 ]
  • 5,6-dimethoxy-3-(pyridine-4-yl)spiro[indene-2,2'-oxiran]-1(3H)-one [ No CAS ]
  • 7
  • [ 872-85-5 ]
  • [ 2747-08-2 ]
  • [ 4803-74-1 ]
  • 8
  • [ 4803-74-1 ]
  • [ 17433-93-1 ]
  • [ 1346911-31-6 ]
YieldReaction ConditionsOperation in experiment
62% With acetic acid; for 12h;Reflux; General procedure: To a 2-substituted-5,6-dimethoxy-2,3-dihydro-1H-indene-1-one (3a-g) (0.01 mol) and substituted phenyl semicarbazide (0.01 mol) in 20 ml glacial acetic acid was refluxed for 12 h. The excess of solvent was removed under reduced pressure and then the reaction mixture was poured into the crushed ice. The solid mass was filtered dried and recrystallized with ethanol furnished the 3-substituted-N-aryl-6,7-dimethoxy-3a,4-dihydro-3H-indeno [1,2-c] pyrazole-2-carboxamide.
  • 9
  • [ 4803-74-1 ]
  • [ 69194-89-4 ]
  • [ 1346911-17-8 ]
YieldReaction ConditionsOperation in experiment
72% With acetic acid; for 12h;Reflux; General procedure: To a 2-substituted-5,6-dimethoxy-2,3-dihydro-1H-indene-1-one (3a-g) (0.01 mol) and substituted phenyl semicarbazide (0.01 mol) in 20 ml glacial acetic acid was refluxed for 12 h. The excess of solvent was removed under reduced pressure and then the reaction mixture was poured into the crushed ice. The solid mass was filtered dried and recrystallized with ethanol furnished the 3-substituted-N-aryl-6,7-dimethoxy-3a,4-dihydro-3H-indeno [1,2-c] pyrazole-2-carboxamide.
  • 10
  • [ 4803-74-1 ]
  • [ 4426-72-6 ]
  • [ 1346911-48-5 ]
YieldReaction ConditionsOperation in experiment
72% With acetic acid; for 12h;Reflux; General procedure: To a 2-substituted-5,6-dimethoxy-2,3-dihydro-1H-indene-1-one (3a-g) (0.01 mol) and substituted phenyl semicarbazide (0.01 mol) in 20 ml glacial acetic acid was refluxed for 12 h. The excess of solvent was removed under reduced pressure and then the reaction mixture was poured into the crushed ice. The solid mass was filtered dried and recrystallized with ethanol furnished the 3-substituted-N-aryl-6,7-dimethoxy-3a,4-dihydro-3H-indeno [1,2-c] pyrazole-2-carboxamide.
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